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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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_HuR-fbb4ef9b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR-fbb4ef9b/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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -479.013280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.013280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.013280 (E_RNA) where: Base-Base interactions energy: -284.260 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.796 local terms energy: -193.956963 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -474.206016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.206016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.206016 (E_RNA) where: Base-Base interactions energy: -293.997 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.519 local terms energy: -179.689915 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -27.412 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: 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -541.735495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735495 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -147.258 Base-Backbone interact. energy: -1.663 local terms energy: -196.190494 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -37.134 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: 7 Temperature: 1.000000 Total energy: -474.973941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.973941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.973941 (E_RNA) where: Base-Base interactions energy: -290.733 where: short stacking energy: -153.122 Base-Backbone interact. energy: -1.227 local terms energy: -183.014077 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -33.833 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: 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -494.215204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215204 (E_RNA) where: Base-Base interactions energy: -299.296 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.157 local terms energy: -194.761528 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -32.177 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: 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -281.304079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.304079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.304079 (E_RNA) where: Base-Base interactions energy: -146.023 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.477 local terms energy: -134.804333 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -6.929 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -281.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.641277 (E_RNA) where: Base-Base interactions energy: -161.389 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.714 local terms energy: -119.538312 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -6.066 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: 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -572.166301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166301 (E_RNA) where: Base-Base interactions energy: -388.866 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.537 local terms energy: -182.762925 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -32.251 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: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -512.590250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.590250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.590250 (E_RNA) where: Base-Base interactions energy: -298.648 where: short stacking energy: -157.225 Base-Backbone interact. energy: -4.033 local terms energy: -209.908668 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -36.924 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -486.323835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.323835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323835 (E_RNA) where: Base-Base interactions energy: -285.555 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.980 local terms energy: -199.788836 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -39.462 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: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -542.321311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321311 (E_RNA) where: Base-Base interactions energy: -348.183 where: short stacking energy: -146.107 Base-Backbone interact. energy: -1.834 local terms energy: -192.304025 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -41.785 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: 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -258.142048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.142048 (E_RNA) where: Base-Base interactions energy: -118.096 where: short stacking energy: -75.717 Base-Backbone interact. energy: -1.613 local terms energy: -138.432347 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 3.112 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -250.516253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.516253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.516253 (E_RNA) where: Base-Base interactions energy: -108.909 where: short stacking energy: -68.559 Base-Backbone interact. energy: -1.186 local terms energy: -140.420654 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -1.047 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -204.038456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.038456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.038456 (E_RNA) where: Base-Base interactions energy: -63.583 where: short stacking energy: -61.852 Base-Backbone interact. energy: 0.844 local terms energy: -141.299447 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: 3.474 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: 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: -581.843582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.843582 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -164.400 Base-Backbone interact. energy: -1.564 local terms energy: -204.306843 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.049 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -526.123242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.123242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.123242 (E_RNA) where: Base-Base interactions energy: -321.480 where: short stacking energy: -171.455 Base-Backbone interact. energy: -3.355 local terms energy: -201.288576 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -43.582 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -491.545197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.545197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.545197 (E_RNA) where: Base-Base interactions energy: -296.561 where: short stacking energy: -157.403 Base-Backbone interact. energy: -2.278 local terms energy: -192.706546 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -34.628 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -495.380822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.380822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.380822 (E_RNA) where: Base-Base interactions energy: -298.133 where: short stacking energy: -138.934 Base-Backbone interact. energy: -1.415 local terms energy: -195.833057 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -35.417 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: 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -232.920191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.920191 (E_RNA) where: Base-Base interactions energy: -82.198 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.499 local terms energy: -150.223652 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -8.794 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -216.316352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.316352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.316352 (E_RNA) where: Base-Base interactions energy: -86.356 where: short stacking energy: -65.731 Base-Backbone interact. energy: -3.012 local terms energy: -126.948465 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: 4.340 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -252.199850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.199850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.199850 (E_RNA) where: Base-Base interactions energy: -111.081 where: short stacking energy: -80.824 Base-Backbone interact. energy: 1.577 local terms energy: -142.695240 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -4.333 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: 10 Temperature: 0.900000 Total energy: -605.098572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.098572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098572 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -181.344 Base-Backbone interact. energy: -1.435 local terms energy: -203.699505 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -47.136 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -621.595362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.595362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.595362 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -203.696 Base-Backbone interact. energy: -0.754 local terms energy: -221.742462 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -54.262 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -528.153181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.153181 (E_RNA) where: Base-Base interactions energy: -343.349 where: short stacking energy: -170.645 Base-Backbone interact. energy: 0.180 local terms energy: -184.983474 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -34.958 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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -458.144767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.144767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.144767 (E_RNA) where: Base-Base interactions energy: -255.132 where: short stacking energy: -144.575 Base-Backbone interact. energy: 0.224 local terms energy: -203.236347 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -40.461 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: 10 Temperature: 1.100000 Total energy: -537.820778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.820778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.820778 (E_RNA) where: Base-Base interactions energy: -345.157 where: short stacking energy: -155.804 Base-Backbone interact. energy: -2.487 local terms energy: -190.176982 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -39.960 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: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -461.415355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.415355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.415355 (E_RNA) where: Base-Base interactions energy: -296.790 where: short stacking energy: -135.907 Base-Backbone interact. energy: -2.116 local terms energy: -162.509420 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -28.366 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: 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -234.666495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.666495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.666495 (E_RNA) where: Base-Base interactions energy: -95.039 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.193 local terms energy: -139.433637 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -15.606 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -235.380694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.380694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.380694 (E_RNA) where: Base-Base interactions energy: -100.020 where: short stacking energy: -67.269 Base-Backbone interact. energy: 0.075 local terms energy: -135.436533 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -1.214 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -202.551309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.551309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.551309 (E_RNA) where: Base-Base interactions energy: -77.831 where: short stacking energy: -51.856 Base-Backbone interact. energy: -0.845 local terms energy: -123.875367 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: 3.815 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -607.946272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946272 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -192.337 Base-Backbone interact. energy: -0.228 local terms energy: -211.199867 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -46.462 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -608.882012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.882012 (E_RNA) where: Base-Base interactions energy: -397.773 where: short stacking energy: -199.819 Base-Backbone interact. energy: -1.176 local terms energy: -209.932567 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -47.636 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -565.036263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.036263 (E_RNA) where: Base-Base interactions energy: -351.927 where: short stacking energy: -191.553 Base-Backbone interact. energy: -1.226 local terms energy: -211.883004 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -48.292 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -533.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596540 (E_RNA) where: Base-Base interactions energy: -348.405 where: short stacking energy: -168.334 Base-Backbone interact. energy: -2.783 local terms energy: -182.409027 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -38.954 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -435.914357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.914357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.914357 (E_RNA) where: Base-Base interactions energy: -273.959 where: short stacking energy: -131.367 Base-Backbone interact. energy: -1.437 local terms energy: -160.518605 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -32.710 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -500.390727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.390727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.390727 (E_RNA) where: Base-Base interactions energy: -324.999 where: short stacking energy: -153.331 Base-Backbone interact. energy: 0.025 local terms energy: -175.417530 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -27.874 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -383.292563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.292563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.292563 (E_RNA) where: Base-Base interactions energy: -204.837 where: short stacking energy: -113.056 Base-Backbone interact. energy: 1.109 local terms energy: -179.564468 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -26.417 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: 11 Temperature: 1.250000 Total energy: -281.875517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.875517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.875517 (E_RNA) where: Base-Base interactions energy: -139.250 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.901 local terms energy: -141.723970 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -26.871 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -235.278861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.278861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.278861 (E_RNA) where: Base-Base interactions energy: -111.073 where: short stacking energy: -72.478 Base-Backbone interact. energy: 0.259 local terms energy: -124.465345 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -1.771 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -210.949790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.949790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.949790 (E_RNA) where: Base-Base interactions energy: -77.631 where: short stacking energy: -57.277 Base-Backbone interact. energy: -1.589 local terms energy: -131.728875 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: 4.294 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: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -626.577244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.577244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.577244 (E_RNA) where: Base-Base interactions energy: -398.695 where: short stacking energy: -198.896 Base-Backbone interact. energy: -0.558 local terms energy: -227.324939 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -53.635 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -602.907534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.907534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907534 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -190.614 Base-Backbone interact. energy: 0.202 local terms energy: -211.115909 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -26.272 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: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -590.282602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282602 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -184.804 Base-Backbone interact. energy: -2.212 local terms energy: -202.681432 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -51.408 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -555.841477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841477 (E_RNA) where: Base-Base interactions energy: -365.983 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.050 local terms energy: -189.809037 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -32.644 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -513.425468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.425468 (E_RNA) where: Base-Base interactions energy: -332.501 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.859 local terms energy: -180.065164 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -44.686 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: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -507.446564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.446564 (E_RNA) where: Base-Base interactions energy: -338.671 where: short stacking energy: -142.950 Base-Backbone interact. energy: 0.453 local terms energy: -169.228490 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -27.672 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: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -346.364665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.364665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.364665 (E_RNA) where: Base-Base interactions energy: -189.116 where: short stacking energy: -105.986 Base-Backbone interact. energy: 0.888 local terms energy: -158.136260 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -18.020 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -304.584642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.584642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.584642 (E_RNA) where: Base-Base interactions energy: -167.104 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.347 local terms energy: -137.133683 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -14.029 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -227.184384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.184384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.184384 (E_RNA) where: Base-Base interactions energy: -90.343 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.292 local terms energy: -136.549958 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -15.287 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -192.473487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.473487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.473487 (E_RNA) where: Base-Base interactions energy: -85.663 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.504 local terms energy: -106.306314 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: 7.810 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -645.015236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.015236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.015236 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -204.879 Base-Backbone interact. energy: -0.556 local terms energy: -215.447721 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.502 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -631.398057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.398057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.398057 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -187.558 Base-Backbone interact. energy: 0.492 local terms energy: -229.176157 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -51.371 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -561.631264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631264 (E_RNA) where: Base-Base interactions energy: -362.285 where: short stacking energy: -155.644 Base-Backbone interact. energy: -1.345 local terms energy: -198.002025 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -40.312 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -542.214649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.214649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.214649 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -147.345 Base-Backbone interact. energy: -2.319 local terms energy: -211.278371 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -30.532 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -505.054291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.054291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.054291 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -167.314 Base-Backbone interact. energy: -1.517 local terms energy: -184.662545 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -43.667 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -508.449367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.449367 (E_RNA) where: Base-Base interactions energy: -327.220 where: short stacking energy: -136.731 Base-Backbone interact. energy: -1.629 local terms energy: -179.600023 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -26.383 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -367.516080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.516080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.516080 (E_RNA) where: Base-Base interactions energy: -198.358 where: short stacking energy: -107.424 Base-Backbone interact. energy: 0.906 local terms energy: -170.063869 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -19.543 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -298.280666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.280666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.280666 (E_RNA) where: Base-Base interactions energy: -157.046 where: short stacking energy: -87.835 Base-Backbone interact. energy: -0.979 local terms energy: -140.255461 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -1.552 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -228.977752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.977752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.977752 (E_RNA) where: Base-Base interactions energy: -81.299 where: short stacking energy: -69.143 Base-Backbone interact. energy: 0.663 local terms energy: -148.341591 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -7.100 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -214.407087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.407087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.407087 (E_RNA) where: Base-Base interactions energy: -79.163 where: short stacking energy: -51.020 Base-Backbone interact. energy: 0.192 local terms energy: -135.436344 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: 9.078 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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -623.429653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.429653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.429653 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -187.578 Base-Backbone interact. energy: -1.864 local terms energy: -220.057897 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -49.735 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -622.205657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.205657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.205657 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -185.595 Base-Backbone interact. energy: -4.192 local terms energy: -224.773831 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -56.609 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -564.454273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454273 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -165.714 Base-Backbone interact. energy: -1.059 local terms energy: -175.120390 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -39.600 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -523.942459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942459 (E_RNA) where: Base-Base interactions energy: -333.045 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.279 local terms energy: -190.618513 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -33.808 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -538.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.450964 (E_RNA) where: Base-Base interactions energy: -363.466 where: short stacking energy: -152.220 Base-Backbone interact. energy: -3.324 local terms energy: -171.660429 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -22.108 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -480.629073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629073 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -135.757 Base-Backbone interact. energy: 4.685 local terms energy: -181.264675 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -32.897 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -471.006366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.006366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.006366 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.211 local terms energy: -197.965404 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -33.608 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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -293.438289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.438289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.438289 (E_RNA) where: Base-Base interactions energy: -162.114 where: short stacking energy: -97.344 Base-Backbone interact. energy: -1.594 local terms energy: -129.729642 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -4.989 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -224.292827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.292827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.292827 (E_RNA) where: Base-Base interactions energy: -78.890 where: short stacking energy: -78.284 Base-Backbone interact. energy: 0.564 local terms energy: -145.967062 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -12.372 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -200.193044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.193044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.193044 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -59.633 Base-Backbone interact. energy: 0.598 local terms energy: -135.533407 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: 9.863 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -624.384384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.384384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.384384 (E_RNA) where: Base-Base interactions energy: -399.454 where: short stacking energy: -190.057 Base-Backbone interact. energy: -1.192 local terms energy: -223.738125 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -52.031 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -625.598871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.598871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.598871 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -200.327 Base-Backbone interact. energy: -1.185 local terms energy: -230.850153 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -56.535 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -550.527085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527085 (E_RNA) where: Base-Base interactions energy: -332.596 where: short stacking energy: -166.884 Base-Backbone interact. energy: -1.296 local terms energy: -216.635457 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -51.607 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -567.175645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.175645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.175645 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -168.726 Base-Backbone interact. energy: -1.266 local terms energy: -185.567592 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -31.710 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.257293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.257293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.257293 (E_RNA) where: Base-Base interactions energy: -286.352 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.934 local terms energy: -180.971222 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -40.795 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -511.531959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.531959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.531959 (E_RNA) where: Base-Base interactions energy: -331.195 where: short stacking energy: -156.690 Base-Backbone interact. energy: -1.738 local terms energy: -178.598736 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -44.181 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -407.443755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.443755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.443755 (E_RNA) where: Base-Base interactions energy: -242.908 where: short stacking energy: -122.806 Base-Backbone interact. energy: 0.038 local terms energy: -164.574318 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -30.610 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: 15 Temperature: 1.250000 Total energy: -323.408519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.408519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.408519 (E_RNA) where: Base-Base interactions energy: -163.504 where: short stacking energy: -83.815 Base-Backbone interact. energy: -1.565 local terms energy: -158.338935 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -8.159 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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -210.780627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.780627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.780627 (E_RNA) where: Base-Base interactions energy: -96.268 where: short stacking energy: -64.285 Base-Backbone interact. energy: 0.290 local terms energy: -114.801991 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: 4.835 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -199.018224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.018224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.018224 (E_RNA) where: Base-Base interactions energy: -80.193 where: short stacking energy: -56.896 Base-Backbone interact. energy: -0.543 local terms energy: -118.282146 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: 1.211 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: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -634.692286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.692286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.692286 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -184.832 Base-Backbone interact. energy: -1.504 local terms energy: -231.403682 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -57.463 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -615.091964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.091964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.091964 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -188.914 Base-Backbone interact. energy: -2.887 local terms energy: -203.374444 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.917 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -621.525772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.525772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.525772 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -177.533 Base-Backbone interact. energy: 0.677 local terms energy: -219.022093 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -50.950 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -546.710330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710330 (E_RNA) where: Base-Base interactions energy: -353.943 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.373 local terms energy: -192.394537 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -34.922 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -525.895845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.895845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895845 (E_RNA) where: Base-Base interactions energy: -341.139 where: short stacking energy: -148.805 Base-Backbone interact. energy: -1.494 local terms energy: -183.262671 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -34.637 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: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -453.790049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.790049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.790049 (E_RNA) where: Base-Base interactions energy: -256.891 where: short stacking energy: -128.068 Base-Backbone interact. energy: -2.104 local terms energy: -194.795722 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -24.423 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -429.766031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.766031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.766031 (E_RNA) where: Base-Base interactions energy: -245.093 where: short stacking energy: -120.938 Base-Backbone interact. energy: -1.407 local terms energy: -183.266477 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -27.970 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -341.589813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.589813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.589813 (E_RNA) where: Base-Base interactions energy: -183.529 where: short stacking energy: -118.700 Base-Backbone interact. energy: 1.991 local terms energy: -160.051056 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -23.836 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -230.606741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.606741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.606741 (E_RNA) where: Base-Base interactions energy: -107.665 where: short stacking energy: -61.550 Base-Backbone interact. energy: 1.417 local terms energy: -124.359027 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -5.930 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -206.430899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.430899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.430899 (E_RNA) where: Base-Base interactions energy: -74.744 where: short stacking energy: -65.274 Base-Backbone interact. energy: 0.701 local terms energy: -132.387504 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.967 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -643.345519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.345519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.345519 (E_RNA) where: Base-Base interactions energy: -414.666 where: short stacking energy: -184.504 Base-Backbone interact. energy: -1.187 local terms energy: -227.492505 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -42.765 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -642.890282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.890282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.890282 (E_RNA) where: Base-Base interactions energy: -418.821 where: short stacking energy: -198.452 Base-Backbone interact. energy: -1.470 local terms energy: -222.599539 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -50.265 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -622.160353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.160353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.160353 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -180.350 Base-Backbone interact. energy: -1.017 local terms energy: -215.098582 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -53.860 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -529.951008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.951008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.951008 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.367 local terms energy: -198.814072 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -39.066 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.060755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.060755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.060755 (E_RNA) where: Base-Base interactions energy: -318.508 where: short stacking energy: -152.070 Base-Backbone interact. energy: 0.325 local terms energy: -160.877228 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -29.915 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -438.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.835231 (E_RNA) where: Base-Base interactions energy: -259.886 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.640 local terms energy: -178.308833 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -23.357 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: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -401.407123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.407123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.407123 (E_RNA) where: Base-Base interactions energy: -249.173 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.982 local terms energy: -151.252270 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -19.319 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -285.773217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.773217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.773217 (E_RNA) where: Base-Base interactions energy: -152.058 where: short stacking energy: -85.361 Base-Backbone interact. energy: -1.216 local terms energy: -132.498920 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -5.212 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -213.382144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.382144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.382144 (E_RNA) where: Base-Base interactions energy: -79.355 where: short stacking energy: -67.964 Base-Backbone interact. energy: -0.966 local terms energy: -133.060704 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: 8.203 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: 17 Temperature: 1.350000 Total energy: -192.827799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.827799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.827799 (E_RNA) where: Base-Base interactions energy: -77.195 where: short stacking energy: -73.964 Base-Backbone interact. energy: 2.512 local terms energy: -118.145426 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: 4.511 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -687.776622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.776622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.776622 (E_RNA) where: Base-Base interactions energy: -457.077 where: short stacking energy: -215.058 Base-Backbone interact. energy: 0.801 local terms energy: -231.500967 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -50.714 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -618.609905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.609905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609905 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -177.652 Base-Backbone interact. energy: -3.644 local terms energy: -208.173095 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_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: 18 Temperature: 1.000000 Total energy: -594.197993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.197993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197993 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -191.127 Base-Backbone interact. energy: 0.137 local terms energy: -191.069182 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -47.775 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: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -516.740843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.740843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740843 (E_RNA) where: Base-Base interactions energy: -328.805 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.622 local terms energy: -187.313338 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -34.669 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -460.809864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.809864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.809864 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -139.889 Base-Backbone interact. energy: -0.546 local terms energy: -197.981284 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -35.521 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -405.955677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.955677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.955677 (E_RNA) where: Base-Base interactions energy: -252.032 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.831 local terms energy: -153.092795 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -19.511 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -380.238864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.238864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.238864 (E_RNA) where: Base-Base interactions energy: -206.116 where: short stacking energy: -92.768 Base-Backbone interact. energy: -1.236 local terms energy: -172.887158 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -16.177 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -274.346528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.346528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.346528 (E_RNA) where: Base-Base interactions energy: -131.544 where: short stacking energy: -70.392 Base-Backbone interact. energy: 0.038 local terms energy: -142.840196 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -26.953 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -234.957907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.957907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.957907 (E_RNA) where: Base-Base interactions energy: -79.207 where: short stacking energy: -67.921 Base-Backbone interact. energy: 2.082 local terms energy: -157.832284 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -10.402 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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -198.152647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.152647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.152647 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -49.022 Base-Backbone interact. energy: 0.783 local terms energy: -126.151570 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: 3.029 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -683.211042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.211042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.211042 (E_RNA) where: Base-Base interactions energy: -464.289 where: short stacking energy: -212.401 Base-Backbone interact. energy: -0.752 local terms energy: -218.169686 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -49.546 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -623.734261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.734261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734261 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -201.447 Base-Backbone interact. energy: -1.130 local terms energy: -217.577592 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -50.359 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -586.100693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100693 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -184.145 Base-Backbone interact. energy: -2.446 local terms energy: -199.185233 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.732 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: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -515.830404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.830404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.830404 (E_RNA) where: Base-Base interactions energy: -320.267 where: short stacking energy: -149.359 Base-Backbone interact. energy: -2.220 local terms energy: -193.343367 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -32.846 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -465.673898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.673898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.673898 (E_RNA) where: Base-Base interactions energy: -287.843 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.625 local terms energy: -177.205435 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -28.188 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -407.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.409345 (E_RNA) where: Base-Base interactions energy: -246.487 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.885 local terms energy: -160.037390 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -17.874 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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -383.525913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.525913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.525913 (E_RNA) where: Base-Base interactions energy: -224.265 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.855 local terms energy: -158.405965 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -14.364 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -226.813428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.813428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.813428 (E_RNA) where: Base-Base interactions energy: -84.057 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.236 local terms energy: -142.520439 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -9.997 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -257.730621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.730621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.730621 (E_RNA) where: Base-Base interactions energy: -110.756 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.604 local terms energy: -146.370415 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -11.101 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -268.284983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.284983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.284983 (E_RNA) where: Base-Base interactions energy: -114.346 where: short stacking energy: -71.484 Base-Backbone interact. energy: -0.880 local terms energy: -153.058598 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -7.515 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: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -669.392413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.392413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.392413 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -196.594 Base-Backbone interact. energy: -2.523 local terms energy: -225.679975 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -52.044 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -642.837516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.837516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.837516 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -198.402 Base-Backbone interact. energy: -0.711 local terms energy: -224.403482 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -63.016 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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -582.645806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645806 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -183.114 Base-Backbone interact. energy: -1.680 local terms energy: -205.489879 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -45.909 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -546.379110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379110 (E_RNA) where: Base-Base interactions energy: -360.582 where: short stacking energy: -173.633 Base-Backbone interact. energy: -1.477 local terms energy: -184.319730 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -29.345 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -489.593637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.593637 (E_RNA) where: Base-Base interactions energy: -305.748 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.830 local terms energy: -183.015422 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -32.057 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -401.309736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.309736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.309736 (E_RNA) where: Base-Base interactions energy: -227.352 where: short stacking energy: -119.527 Base-Backbone interact. energy: -1.930 local terms energy: -172.028123 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -20.119 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: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -393.171235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.171235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.171235 (E_RNA) where: Base-Base interactions energy: -240.232 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.895 local terms energy: -152.044304 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -10.938 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -312.505077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.505077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.505077 (E_RNA) where: Base-Base interactions energy: -171.680 where: short stacking energy: -90.216 Base-Backbone interact. energy: 0.731 local terms energy: -141.555419 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -5.778 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -282.611395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.611395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.611395 (E_RNA) where: Base-Base interactions energy: -134.531 where: short stacking energy: -84.751 Base-Backbone interact. energy: 0.392 local terms energy: -148.473200 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -0.265 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -216.952257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.952257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.952257 (E_RNA) where: Base-Base interactions energy: -85.354 where: short stacking energy: -61.847 Base-Backbone interact. energy: -2.079 local terms energy: -129.519758 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: 4.307 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: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -682.315869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.315869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.315869 (E_RNA) where: Base-Base interactions energy: -474.558 where: short stacking energy: -208.866 Base-Backbone interact. energy: -0.497 local terms energy: -207.260648 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.838 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -628.913543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.913543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.913543 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -198.824 Base-Backbone interact. energy: -1.055 local terms energy: -236.960514 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -61.108 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: 21 Temperature: 1.000000 Total energy: -580.872674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.872674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.872674 (E_RNA) where: Base-Base interactions energy: -361.212 where: short stacking energy: -179.077 Base-Backbone interact. energy: -0.296 local terms energy: -219.364987 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -47.839 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -538.520080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.520080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520080 (E_RNA) where: Base-Base interactions energy: -346.067 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.619 local terms energy: -191.834693 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -38.705 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -486.562437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.562437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.562437 (E_RNA) where: Base-Base interactions energy: -287.888 where: short stacking energy: -153.009 Base-Backbone interact. energy: -1.715 local terms energy: -196.959721 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.092 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -427.988154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.988154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.988154 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -124.355 Base-Backbone interact. energy: -1.253 local terms energy: -168.207649 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -24.498 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: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -380.139165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.139165 (E_RNA) where: Base-Base interactions energy: -220.142 where: short stacking energy: -117.316 Base-Backbone interact. energy: -1.747 local terms energy: -158.249778 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -18.866 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: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -300.363722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.363722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.363722 (E_RNA) where: Base-Base interactions energy: -160.956 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.953 local terms energy: -138.455409 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: 0.779 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -289.987819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.987819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.987819 (E_RNA) where: Base-Base interactions energy: -158.759 where: short stacking energy: -86.204 Base-Backbone interact. energy: 2.692 local terms energy: -133.921360 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -11.853 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -186.519493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.519493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.519493 (E_RNA) where: Base-Base interactions energy: -64.994 where: short stacking energy: -43.609 Base-Backbone interact. energy: 1.293 local terms energy: -122.818300 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: 10.229 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: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -683.302109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.302109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.302109 (E_RNA) where: Base-Base interactions energy: -461.862 where: short stacking energy: -196.520 Base-Backbone interact. energy: -1.584 local terms energy: -219.855872 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -50.325 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -603.585978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585978 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -183.867 Base-Backbone interact. energy: -1.391 local terms energy: -225.706737 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -48.552 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: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -561.118180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118180 (E_RNA) where: Base-Base interactions energy: -361.879 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.798 local terms energy: -198.441016 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -40.119 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -550.165689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.165689 (E_RNA) where: Base-Base interactions energy: -361.848 where: short stacking energy: -168.885 Base-Backbone interact. energy: 1.193 local terms energy: -189.510979 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -38.253 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -471.459764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.459764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.459764 (E_RNA) where: Base-Base interactions energy: -281.055 where: short stacking energy: -136.151 Base-Backbone interact. energy: 0.902 local terms energy: -191.307420 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -27.170 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -405.356799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.356799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.356799 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -122.806 Base-Backbone interact. energy: 0.725 local terms energy: -163.055642 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -28.181 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -458.492333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.492333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.492333 (E_RNA) where: Base-Base interactions energy: -269.174 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.022 local terms energy: -189.296702 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -29.268 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -296.071377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.071377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.071377 (E_RNA) where: Base-Base interactions energy: -149.282 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.533 local terms energy: -146.255652 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -15.142 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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -288.714602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.714602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.714602 (E_RNA) where: Base-Base interactions energy: -153.892 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.085 local terms energy: -134.737135 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -26.496 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: 22 Temperature: 1.350000 Total energy: -208.123618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.123618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.123618 (E_RNA) where: Base-Base interactions energy: -93.612 where: short stacking energy: -75.610 Base-Backbone interact. energy: 4.096 local terms energy: -118.607893 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: 2.077 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: 23 Temperature: 0.900000 Total energy: -699.029386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.029386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.029386 (E_RNA) where: Base-Base interactions energy: -459.980 where: short stacking energy: -208.723 Base-Backbone interact. energy: -0.361 local terms energy: -238.688449 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -59.845 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -581.173066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173066 (E_RNA) where: Base-Base interactions energy: -362.750 where: short stacking energy: -189.329 Base-Backbone interact. energy: 0.086 local terms energy: -218.509490 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -47.030 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -561.098147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.098147 (E_RNA) where: Base-Base interactions energy: -373.633 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.567 local terms energy: -186.898409 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -41.151 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -592.096593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096593 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.564 local terms energy: -205.265412 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -34.208 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -510.826004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.826004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.826004 (E_RNA) where: Base-Base interactions energy: -325.235 where: short stacking energy: -147.396 Base-Backbone interact. energy: -1.438 local terms energy: -184.153428 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -25.068 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -462.177998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.177998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.177998 (E_RNA) where: Base-Base interactions energy: -276.689 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.241 local terms energy: -185.247974 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -30.962 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -439.481553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.481553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.481553 (E_RNA) where: Base-Base interactions energy: -288.241 where: short stacking energy: -136.809 Base-Backbone interact. energy: 0.095 local terms energy: -151.335447 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -18.585 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -359.173108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.173108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173108 (E_RNA) where: Base-Base interactions energy: -196.219 where: short stacking energy: -109.616 Base-Backbone interact. energy: -2.487 local terms energy: -160.467769 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -24.134 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: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -265.398125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.398125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.398125 (E_RNA) where: Base-Base interactions energy: -129.923 where: short stacking energy: -88.046 Base-Backbone interact. energy: 2.645 local terms energy: -138.119694 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -8.691 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -208.001132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.001132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.001132 (E_RNA) where: Base-Base interactions energy: -91.298 where: short stacking energy: -62.011 Base-Backbone interact. energy: -0.413 local terms energy: -116.290278 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: 6.831 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: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -690.396628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.396628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.396628 (E_RNA) where: Base-Base interactions energy: -469.274 where: short stacking energy: -213.157 Base-Backbone interact. energy: -1.264 local terms energy: -219.858878 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -49.983 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -623.188606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.188606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.188606 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -202.915 Base-Backbone interact. energy: 2.761 local terms energy: -224.983224 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -55.594 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -611.675447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.675447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.675447 (E_RNA) where: Base-Base interactions energy: -406.816 where: short stacking energy: -180.572 Base-Backbone interact. energy: -1.418 local terms energy: -203.441607 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -41.848 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: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -536.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420845 (E_RNA) where: Base-Base interactions energy: -334.957 where: short stacking energy: -167.030 Base-Backbone interact. energy: 0.054 local terms energy: -201.517309 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -44.629 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -541.225084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.225084 (E_RNA) where: Base-Base interactions energy: -354.176 where: short stacking energy: -158.901 Base-Backbone interact. energy: 0.252 local terms energy: -187.301530 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -35.711 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: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -429.118034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.118034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118034 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -113.534 Base-Backbone interact. energy: 3.251 local terms energy: -160.813156 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -25.108 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -450.055811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.055811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.055811 (E_RNA) where: Base-Base interactions energy: -277.996 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.621 local terms energy: -171.438876 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -15.108 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -325.386209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.386209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.386209 (E_RNA) where: Base-Base interactions energy: -162.940 where: short stacking energy: -101.442 Base-Backbone interact. energy: -1.379 local terms energy: -161.066847 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -12.121 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -221.458265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.458265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.458265 (E_RNA) where: Base-Base interactions energy: -99.415 where: short stacking energy: -62.048 Base-Backbone interact. energy: 1.786 local terms energy: -123.828620 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -0.474 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -217.532229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.532229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.532229 (E_RNA) where: Base-Base interactions energy: -91.199 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.749 local terms energy: -125.583868 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -0.781 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -692.225989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.225989 (E_RNA) where: Base-Base interactions energy: -464.320 where: short stacking energy: -210.453 Base-Backbone interact. energy: -0.758 local terms energy: -227.148479 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -54.097 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -638.455370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.455370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.455370 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -203.145 Base-Backbone interact. energy: -0.320 local terms energy: -227.446662 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -55.387 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -624.797735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.797735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.797735 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -195.727 Base-Backbone interact. energy: -0.725 local terms energy: -218.541907 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -58.854 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -570.757742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757742 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -166.880 Base-Backbone interact. energy: 0.449 local terms energy: -197.895111 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.264 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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -491.869391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.869391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.869391 (E_RNA) where: Base-Base interactions energy: -306.007 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.302 local terms energy: -185.559814 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -26.954 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: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -471.222568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.222568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.222568 (E_RNA) where: Base-Base interactions energy: -292.271 where: short stacking energy: -127.010 Base-Backbone interact. energy: -1.570 local terms energy: -177.381040 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -26.679 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -415.949991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.949991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.949991 (E_RNA) where: Base-Base interactions energy: -254.420 where: short stacking energy: -127.912 Base-Backbone interact. energy: 2.577 local terms energy: -164.107202 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -32.183 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -332.640112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.640112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.640112 (E_RNA) where: Base-Base interactions energy: -189.593 where: short stacking energy: -99.217 Base-Backbone interact. energy: -0.312 local terms energy: -142.735342 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -14.916 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -199.279262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.279262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.279262 (E_RNA) where: Base-Base interactions energy: -69.647 where: short stacking energy: -52.850 Base-Backbone interact. energy: 0.160 local terms energy: -129.791662 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: 2.823 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -225.287589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.287589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.287589 (E_RNA) where: Base-Base interactions energy: -91.343 where: short stacking energy: -71.862 Base-Backbone interact. energy: 0.738 local terms energy: -134.682930 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -1.656 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -677.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.291862 (E_RNA) where: Base-Base interactions energy: -461.499 where: short stacking energy: -202.568 Base-Backbone interact. energy: 0.903 local terms energy: -216.695302 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -51.229 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -614.096920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.096920 (E_RNA) where: Base-Base interactions energy: -388.271 where: short stacking energy: -189.343 Base-Backbone interact. energy: -1.079 local terms energy: -224.746276 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -57.555 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -615.068394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.068394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.068394 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -196.161 Base-Backbone interact. energy: -1.245 local terms energy: -214.934015 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -47.307 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -606.183134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.183134 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -179.453 Base-Backbone interact. energy: -1.472 local terms energy: -208.858720 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -47.329 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -472.018269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.018269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.018269 (E_RNA) where: Base-Base interactions energy: -286.341 where: short stacking energy: -135.703 Base-Backbone interact. energy: -1.114 local terms energy: -184.563270 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -38.813 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: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -489.950397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.950397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.950397 (E_RNA) where: Base-Base interactions energy: -310.882 where: short stacking energy: -141.630 Base-Backbone interact. energy: -2.169 local terms energy: -176.899423 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -29.468 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -348.359735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.359735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.359735 (E_RNA) where: Base-Base interactions energy: -201.406 where: short stacking energy: -101.504 Base-Backbone interact. energy: 3.039 local terms energy: -149.992470 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -14.992 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -329.950490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.950490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.950490 (E_RNA) where: Base-Base interactions energy: -156.880 where: short stacking energy: -97.317 Base-Backbone interact. energy: -1.483 local terms energy: -171.586614 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -14.816 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -215.228223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.228223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.228223 (E_RNA) where: Base-Base interactions energy: -82.923 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.266 local terms energy: -132.038639 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: 5.827 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -191.583413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.583413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.583413 (E_RNA) where: Base-Base interactions energy: -62.557 where: short stacking energy: -51.528 Base-Backbone interact. energy: 1.805 local terms energy: -130.831716 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: 2.851 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -694.223550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.223550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.223550 (E_RNA) where: Base-Base interactions energy: -471.029 where: short stacking energy: -212.212 Base-Backbone interact. energy: -1.590 local terms energy: -221.604254 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -56.830 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -625.789710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.789710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.789710 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -195.015 Base-Backbone interact. energy: 0.031 local terms energy: -228.382547 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -51.739 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -580.698073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.698073 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -181.182 Base-Backbone interact. energy: 1.122 local terms energy: -217.024431 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.710 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -587.484384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484384 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -173.280 Base-Backbone interact. energy: -1.603 local terms energy: -201.505162 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -40.370 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -485.448637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.448637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.448637 (E_RNA) where: Base-Base interactions energy: -291.496 where: short stacking energy: -135.337 Base-Backbone interact. energy: -2.910 local terms energy: -191.042505 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -30.956 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -500.306516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.306516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.306516 (E_RNA) where: Base-Base interactions energy: -333.602 where: short stacking energy: -142.986 Base-Backbone interact. energy: 1.056 local terms energy: -167.760497 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -27.141 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: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -362.162262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.162262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.162262 (E_RNA) where: Base-Base interactions energy: -227.960 where: short stacking energy: -102.103 Base-Backbone interact. energy: 1.980 local terms energy: -136.181779 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -11.440 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: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -356.182428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.182428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.182428 (E_RNA) where: Base-Base interactions energy: -198.209 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.996 local terms energy: -156.977723 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -20.641 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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -241.536505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.536505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.536505 (E_RNA) where: Base-Base interactions energy: -101.732 where: short stacking energy: -83.173 Base-Backbone interact. energy: 0.402 local terms energy: -140.205990 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -5.681 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -207.552802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.552802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.552802 (E_RNA) where: Base-Base interactions energy: -93.845 where: short stacking energy: -79.132 Base-Backbone interact. energy: 3.012 local terms energy: -116.719930 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -1.259 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: 28 Temperature: 0.900000 Total energy: -713.382178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.382178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.382178 (E_RNA) where: Base-Base interactions energy: -480.523 where: short stacking energy: -205.826 Base-Backbone interact. energy: -0.752 local terms energy: -232.107937 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -56.384 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -623.704872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.704872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.704872 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -191.410 Base-Backbone interact. energy: -0.915 local terms energy: -211.069103 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -47.989 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -597.259446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259446 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -201.360 Base-Backbone interact. energy: -0.774 local terms energy: -214.669535 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -53.662 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -602.525287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.525287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.525287 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.301 local terms energy: -199.228139 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -50.256 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -563.918656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.918656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918656 (E_RNA) where: Base-Base interactions energy: -375.093 where: short stacking energy: -162.544 Base-Backbone interact. energy: 0.023 local terms energy: -188.848921 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -34.847 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -432.577853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.577853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.577853 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -131.528 Base-Backbone interact. energy: 0.519 local terms energy: -174.097719 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -23.932 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: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -358.174078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.174078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.174078 (E_RNA) where: Base-Base interactions energy: -192.471 where: short stacking energy: -118.809 Base-Backbone interact. energy: 1.000 local terms energy: -166.703230 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -20.541 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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -350.897303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.897303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.897303 (E_RNA) where: Base-Base interactions energy: -198.212 where: short stacking energy: -104.233 Base-Backbone interact. energy: -1.384 local terms energy: -151.301551 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -16.076 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -225.079923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.079923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.079923 (E_RNA) where: Base-Base interactions energy: -80.394 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.325 local terms energy: -144.361140 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -4.877 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -223.508698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.508698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.508698 (E_RNA) where: Base-Base interactions energy: -83.685 where: short stacking energy: -72.822 Base-Backbone interact. energy: 1.847 local terms energy: -141.671557 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -10.496 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: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -698.924896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.924896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.924896 (E_RNA) where: Base-Base interactions energy: -478.962 where: short stacking energy: -185.164 Base-Backbone interact. energy: -1.095 local terms energy: -218.868065 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -45.602 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -646.232950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.232950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.232950 (E_RNA) where: Base-Base interactions energy: -413.706 where: short stacking energy: -190.634 Base-Backbone interact. energy: -0.752 local terms energy: -231.774789 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -54.348 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -593.857169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857169 (E_RNA) where: Base-Base interactions energy: -374.639 where: short stacking energy: -174.891 Base-Backbone interact. energy: 2.093 local terms energy: -221.311764 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -51.846 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -604.786788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786788 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -186.054 Base-Backbone interact. energy: -1.656 local terms energy: -207.537042 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.518 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -600.435084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.435084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435084 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.390 local terms energy: -210.456414 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -47.327 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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -443.839144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.839144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.839144 (E_RNA) where: Base-Base interactions energy: -256.773 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.249 local terms energy: -186.817162 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -28.707 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: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -357.849701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.849701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.849701 (E_RNA) where: Base-Base interactions energy: -188.049 where: short stacking energy: -104.379 Base-Backbone interact. energy: -1.925 local terms energy: -167.875735 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -13.878 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -370.709220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.709220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709220 (E_RNA) where: Base-Base interactions energy: -219.161 where: short stacking energy: -110.809 Base-Backbone interact. energy: 0.244 local terms energy: -151.791649 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -19.442 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -208.694523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.694523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.694523 (E_RNA) where: Base-Base interactions energy: -76.553 where: short stacking energy: -54.544 Base-Backbone interact. energy: -1.952 local terms energy: -130.189903 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: 5.313 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -212.803441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.803441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.803441 (E_RNA) where: Base-Base interactions energy: -72.297 where: short stacking energy: -63.946 Base-Backbone interact. energy: 3.351 local terms energy: -143.857866 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: 1.115 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: 30 Temperature: 0.900000 Total energy: -688.678040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.678040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.678040 (E_RNA) where: Base-Base interactions energy: -468.596 where: short stacking energy: -207.519 Base-Backbone interact. energy: -1.854 local terms energy: -218.228122 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -51.379 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: 30 Temperature: 0.950000 Total energy: -638.178098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.178098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.178098 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -199.502 Base-Backbone interact. energy: 0.329 local terms energy: -226.404969 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -51.864 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -607.445199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.445199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445199 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -179.208 Base-Backbone interact. energy: -0.733 local terms energy: -214.188591 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -44.346 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -556.788122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788122 (E_RNA) where: Base-Base interactions energy: -351.248 where: short stacking energy: -176.385 Base-Backbone interact. energy: -1.687 local terms energy: -203.853016 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -45.824 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -559.723263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723263 (E_RNA) where: Base-Base interactions energy: -353.755 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.673 local terms energy: -205.295040 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -43.151 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -516.339576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.339576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.339576 (E_RNA) where: Base-Base interactions energy: -324.603 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.406 local terms energy: -191.330510 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -34.305 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: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -429.686535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.686535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.686535 (E_RNA) where: Base-Base interactions energy: -270.916 where: short stacking energy: -123.607 Base-Backbone interact. energy: -1.144 local terms energy: -157.626435 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -26.480 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: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -331.549551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.549551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.549551 (E_RNA) where: Base-Base interactions energy: -175.100 where: short stacking energy: -85.528 Base-Backbone interact. energy: 3.727 local terms energy: -160.176843 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -19.286 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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -223.178038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.178038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.178038 (E_RNA) where: Base-Base interactions energy: -83.226 where: short stacking energy: -71.133 Base-Backbone interact. energy: -1.353 local terms energy: -138.598784 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: 1.154 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -207.353454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.353454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.353454 (E_RNA) where: Base-Base interactions energy: -75.501 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.718 local terms energy: -131.134523 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -0.867 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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -708.735446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.735446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.735446 (E_RNA) where: Base-Base interactions energy: -485.363 where: short stacking energy: -198.097 Base-Backbone interact. energy: 1.038 local terms energy: -224.410183 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -52.603 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -644.727528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.727528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.727528 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -207.877 Base-Backbone interact. energy: -1.599 local terms energy: -207.174265 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -51.841 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -652.801658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.801658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.801658 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -199.359 Base-Backbone interact. energy: -1.770 local terms energy: -208.724500 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -46.260 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -568.194650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.194650 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -172.571 Base-Backbone interact. energy: -1.133 local terms energy: -213.040749 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -51.190 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -505.426185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426185 (E_RNA) where: Base-Base interactions energy: -310.230 where: short stacking energy: -139.824 Base-Backbone interact. energy: -2.011 local terms energy: -193.185148 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -38.843 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -542.987216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987216 (E_RNA) where: Base-Base interactions energy: -342.541 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.154 local terms energy: -200.292716 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -45.593 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -469.738947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.738947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.738947 (E_RNA) where: Base-Base interactions energy: -278.339 where: short stacking energy: -144.722 Base-Backbone interact. energy: -1.079 local terms energy: -190.321180 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -33.399 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: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -331.505668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.505668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.505668 (E_RNA) where: Base-Base interactions energy: -195.684 where: short stacking energy: -120.309 Base-Backbone interact. energy: 1.546 local terms energy: -137.367402 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -10.069 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -204.343306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.343306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.343306 (E_RNA) where: Base-Base interactions energy: -71.030 where: short stacking energy: -62.937 Base-Backbone interact. energy: -1.058 local terms energy: -132.254577 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: 7.245 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -203.518203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.518203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.518203 (E_RNA) where: Base-Base interactions energy: -65.023 where: short stacking energy: -45.623 Base-Backbone interact. energy: -0.528 local terms energy: -137.966473 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -0.726 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -697.248030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.248030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.248030 (E_RNA) where: Base-Base interactions energy: -479.159 where: short stacking energy: -199.632 Base-Backbone interact. energy: 1.526 local terms energy: -219.614880 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -53.339 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -642.834187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.834187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.834187 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -197.891 Base-Backbone interact. energy: -1.885 local terms energy: -227.060343 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -49.202 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -685.312763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.312763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.312763 (E_RNA) where: Base-Base interactions energy: -469.697 where: short stacking energy: -216.280 Base-Backbone interact. energy: -2.114 local terms energy: -213.501763 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -54.836 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -559.276020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276020 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -167.243 Base-Backbone interact. energy: -1.539 local terms energy: -201.916791 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -49.586 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -560.354830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354830 (E_RNA) where: Base-Base interactions energy: -369.266 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.639 local terms energy: -190.449710 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -44.708 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -495.509926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.509926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.509926 (E_RNA) where: Base-Base interactions energy: -302.849 where: short stacking energy: -163.192 Base-Backbone interact. energy: -1.661 local terms energy: -190.999566 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -45.997 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: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -411.656440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.656440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.656440 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -118.854 Base-Backbone interact. energy: -1.031 local terms energy: -161.691404 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -17.047 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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -301.327217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.327217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.327217 (E_RNA) where: Base-Base interactions energy: -146.658 where: short stacking energy: -99.222 Base-Backbone interact. energy: 0.757 local terms energy: -155.425993 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -15.006 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -260.860478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.860478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.860478 (E_RNA) where: Base-Base interactions energy: -124.781 where: short stacking energy: -86.551 Base-Backbone interact. energy: -0.744 local terms energy: -135.334960 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -1.283 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -205.142110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.142110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.142110 (E_RNA) where: Base-Base interactions energy: -60.549 where: short stacking energy: -56.434 Base-Backbone interact. energy: 5.203 local terms energy: -149.796650 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -0.722 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -701.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.269509 (E_RNA) where: Base-Base interactions energy: -472.886 where: short stacking energy: -181.216 Base-Backbone interact. energy: -0.008 local terms energy: -228.376338 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -51.796 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -687.247670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.247670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.247670 (E_RNA) where: Base-Base interactions energy: -473.610 where: short stacking energy: -200.573 Base-Backbone interact. energy: 2.507 local terms energy: -216.144253 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -49.705 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -623.344777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.344777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.344777 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -189.038 Base-Backbone interact. energy: 1.104 local terms energy: -208.372663 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -50.995 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -633.426974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.426974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.426974 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -190.512 Base-Backbone interact. energy: -1.791 local terms energy: -218.811236 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -57.588 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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -552.135738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135738 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -176.260 Base-Backbone interact. energy: 0.498 local terms energy: -198.655918 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -47.256 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: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -485.841153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.841153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.841153 (E_RNA) where: Base-Base interactions energy: -299.591 where: short stacking energy: -142.077 Base-Backbone interact. energy: 0.536 local terms energy: -186.785969 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -35.446 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -416.647785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.647785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.647785 (E_RNA) where: Base-Base interactions energy: -255.375 where: short stacking energy: -133.019 Base-Backbone interact. energy: -1.472 local terms energy: -159.800281 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -25.937 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: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -372.562041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.562041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.562041 (E_RNA) where: Base-Base interactions energy: -207.148 where: short stacking energy: -119.392 Base-Backbone interact. energy: -1.050 local terms energy: -164.363379 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -26.040 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -258.124362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.124362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.124362 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -73.186 Base-Backbone interact. energy: -0.651 local terms energy: -144.518683 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -9.124 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -192.735814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.735814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.735814 (E_RNA) where: Base-Base interactions energy: -59.946 where: short stacking energy: -49.480 Base-Backbone interact. energy: -0.284 local terms energy: -132.506114 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: 9.124 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -714.769342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.769342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.769342 (E_RNA) where: Base-Base interactions energy: -495.008 where: short stacking energy: -186.916 Base-Backbone interact. energy: -1.384 local terms energy: -218.377978 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -47.783 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -686.487911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.487911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.487911 (E_RNA) where: Base-Base interactions energy: -457.749 where: short stacking energy: -215.578 Base-Backbone interact. energy: -2.135 local terms energy: -226.603978 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -53.270 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -682.481203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.481203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.481203 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -190.373 Base-Backbone interact. energy: -0.591 local terms energy: -233.766426 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -55.579 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -608.247424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.247424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247424 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.682 local terms energy: -197.673691 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -41.484 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -558.571545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571545 (E_RNA) where: Base-Base interactions energy: -351.567 where: short stacking energy: -177.382 Base-Backbone interact. energy: -0.260 local terms energy: -206.744437 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -51.150 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -466.779169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.779169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.779169 (E_RNA) where: Base-Base interactions energy: -281.830 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.885 local terms energy: -184.064210 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -30.377 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -401.547727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.547727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.547727 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -129.543 Base-Backbone interact. energy: 0.674 local terms energy: -171.796604 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -22.477 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: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -331.410661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.410661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.410661 (E_RNA) where: Base-Base interactions energy: -171.519 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.600 local terms energy: -159.291153 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -9.531 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: 34 Temperature: 1.300000 Total energy: -266.136855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.136855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.136855 (E_RNA) where: Base-Base interactions energy: -126.784 where: short stacking energy: -70.363 Base-Backbone interact. energy: -1.287 local terms energy: -138.066120 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -7.615 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -211.157388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.157388 (E_RNA) where: Base-Base interactions energy: -77.329 where: short stacking energy: -69.704 Base-Backbone interact. energy: -0.338 local terms energy: -133.490340 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -6.262 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: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -711.875929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.875929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.875929 (E_RNA) where: Base-Base interactions energy: -492.385 where: short stacking energy: -198.483 Base-Backbone interact. energy: -0.511 local terms energy: -218.979407 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.129 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: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -698.317778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.317778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.317778 (E_RNA) where: Base-Base interactions energy: -464.437 where: short stacking energy: -214.037 Base-Backbone interact. energy: -1.207 local terms energy: -232.674333 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -56.650 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -685.575136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.575136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.575136 (E_RNA) where: Base-Base interactions energy: -469.399 where: short stacking energy: -204.721 Base-Backbone interact. energy: 0.530 local terms energy: -216.706159 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -60.091 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -597.161050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.161050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.161050 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.583 local terms energy: -197.275219 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -32.758 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -566.800673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800673 (E_RNA) where: Base-Base interactions energy: -354.291 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.711 local terms energy: -211.798465 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.138 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -491.494416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.494416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.494416 (E_RNA) where: Base-Base interactions energy: -318.200 where: short stacking energy: -164.050 Base-Backbone interact. energy: 0.670 local terms energy: -173.964727 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.708 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -357.367204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.367204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.367204 (E_RNA) where: Base-Base interactions energy: -203.801 where: short stacking energy: -110.565 Base-Backbone interact. energy: -2.023 local terms energy: -151.543472 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -19.190 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -304.549005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.549005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.549005 (E_RNA) where: Base-Base interactions energy: -154.518 where: short stacking energy: -97.706 Base-Backbone interact. energy: 0.253 local terms energy: -150.284363 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -14.936 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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -278.123804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.123804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.123804 (E_RNA) where: Base-Base interactions energy: -147.146 where: short stacking energy: -93.007 Base-Backbone interact. energy: -0.431 local terms energy: -130.545912 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -10.266 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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -245.641415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.641415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.641415 (E_RNA) where: Base-Base interactions energy: -114.739 where: short stacking energy: -78.979 Base-Backbone interact. energy: 1.837 local terms energy: -132.738557 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -4.186 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: 36 Temperature: 0.900000 Total energy: -715.081217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.081217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.081217 (E_RNA) where: Base-Base interactions energy: -477.032 where: short stacking energy: -193.290 Base-Backbone interact. energy: -2.285 local terms energy: -235.764243 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -53.707 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -686.435093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.435093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.435093 (E_RNA) where: Base-Base interactions energy: -463.772 where: short stacking energy: -199.245 Base-Backbone interact. energy: -3.357 local terms energy: -219.305510 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -51.452 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -680.002543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.002543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.002543 (E_RNA) where: Base-Base interactions energy: -451.715 where: short stacking energy: -198.732 Base-Backbone interact. energy: -1.812 local terms energy: -226.475637 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -58.168 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -607.885274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.885274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885274 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -185.645 Base-Backbone interact. energy: -1.269 local terms energy: -192.914010 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -42.174 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -563.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086092 (E_RNA) where: Base-Base interactions energy: -349.713 where: short stacking energy: -166.261 Base-Backbone interact. energy: 1.526 local terms energy: -214.899712 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -53.631 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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -470.839518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.839518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.839518 (E_RNA) where: Base-Base interactions energy: -272.676 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.654 local terms energy: -197.509934 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -43.355 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -386.712423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.712423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.712423 (E_RNA) where: Base-Base interactions energy: -197.267 where: short stacking energy: -120.090 Base-Backbone interact. energy: 1.146 local terms energy: -190.591123 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -34.633 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: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -300.985594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.985594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.985594 (E_RNA) where: Base-Base interactions energy: -138.418 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.261 local terms energy: -162.305720 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -13.242 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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -292.498296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.498296 (E_RNA) where: Base-Base interactions energy: -145.085 where: short stacking energy: -90.939 Base-Backbone interact. energy: 1.573 local terms energy: -148.986083 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -11.908 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: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -228.507225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.507225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.507225 (E_RNA) where: Base-Base interactions energy: -103.003 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.465 local terms energy: -125.038765 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -2.525 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -720.247279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.247279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.247279 (E_RNA) where: Base-Base interactions energy: -483.309 where: short stacking energy: -195.471 Base-Backbone interact. energy: -0.897 local terms energy: -236.041001 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -58.881 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -711.632799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.632799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.632799 (E_RNA) where: Base-Base interactions energy: -487.049 where: short stacking energy: -216.698 Base-Backbone interact. energy: -1.456 local terms energy: -223.127740 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -56.155 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -676.010996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.010996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.010996 (E_RNA) where: Base-Base interactions energy: -453.790 where: short stacking energy: -211.337 Base-Backbone interact. energy: -1.691 local terms energy: -220.530274 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -53.374 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -602.347917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347917 (E_RNA) where: Base-Base interactions energy: -390.619 where: short stacking energy: -186.185 Base-Backbone interact. energy: -1.282 local terms energy: -210.446525 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.672 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -592.268508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.268508 (E_RNA) where: Base-Base interactions energy: -386.777 where: short stacking energy: -192.913 Base-Backbone interact. energy: -1.132 local terms energy: -204.359084 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -31.690 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -421.113563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.113563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.113563 (E_RNA) where: Base-Base interactions energy: -243.283 where: short stacking energy: -128.536 Base-Backbone interact. energy: -1.788 local terms energy: -176.043384 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -25.683 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: 37 Temperature: 1.200000 Total energy: -381.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.127259 (E_RNA) where: Base-Base interactions energy: -216.802 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.683 local terms energy: -163.642945 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -27.537 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -325.204109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.204109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.204109 (E_RNA) where: Base-Base interactions energy: -169.705 where: short stacking energy: -99.781 Base-Backbone interact. energy: -1.546 local terms energy: -153.953181 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -16.098 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -264.595878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.595878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.595878 (E_RNA) where: Base-Base interactions energy: -122.462 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.977 local terms energy: -141.156438 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -4.235 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -244.712484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.712484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.712484 (E_RNA) where: Base-Base interactions energy: -119.135 where: short stacking energy: -67.816 Base-Backbone interact. energy: 0.665 local terms energy: -126.243268 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: 3.827 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -735.445054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.445054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.445054 (E_RNA) where: Base-Base interactions energy: -495.980 where: short stacking energy: -209.987 Base-Backbone interact. energy: -1.307 local terms energy: -238.158302 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -62.162 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -686.311433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.311433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.311433 (E_RNA) where: Base-Base interactions energy: -468.541 where: short stacking energy: -196.364 Base-Backbone interact. energy: -0.109 local terms energy: -217.660629 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -50.651 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: 38 Temperature: 1.000000 Total energy: -652.632852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.632852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.632852 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -197.885 Base-Backbone interact. energy: -0.852 local terms energy: -215.738521 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -51.699 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -604.735470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735470 (E_RNA) where: Base-Base interactions energy: -376.443 where: short stacking energy: -201.569 Base-Backbone interact. energy: -1.279 local terms energy: -227.014051 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -50.253 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -609.244308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.244308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.244308 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -199.464 Base-Backbone interact. energy: -0.574 local terms energy: -212.946879 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -44.864 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -399.273696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.273696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.273696 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -128.133 Base-Backbone interact. energy: -1.595 local terms energy: -169.380141 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -20.757 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -397.778847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.778847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.778847 (E_RNA) where: Base-Base interactions energy: -237.096 where: short stacking energy: -137.289 Base-Backbone interact. energy: 0.184 local terms energy: -160.866712 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -22.959 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -316.982077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.982077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.982077 (E_RNA) where: Base-Base interactions energy: -159.332 where: short stacking energy: -84.514 Base-Backbone interact. energy: -0.408 local terms energy: -157.242508 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -16.280 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -250.800020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.800020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800020 (E_RNA) where: Base-Base interactions energy: -117.057 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.063 local terms energy: -133.679401 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -1.380 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -215.139169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.139169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.139169 (E_RNA) where: Base-Base interactions energy: -81.256 where: short stacking energy: -69.553 Base-Backbone interact. energy: -1.073 local terms energy: -132.809428 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: 4.674 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: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -773.215911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.215911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.215911 (E_RNA) where: Base-Base interactions energy: -520.452 where: short stacking energy: -217.715 Base-Backbone interact. energy: -2.471 local terms energy: -250.293480 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -67.671 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -680.901349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.901349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.901349 (E_RNA) where: Base-Base interactions energy: -462.298 where: short stacking energy: -205.377 Base-Backbone interact. energy: -0.755 local terms energy: -217.848310 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -31.391 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -653.680207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.680207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.680207 (E_RNA) where: Base-Base interactions energy: -452.891 where: short stacking energy: -183.630 Base-Backbone interact. energy: -1.345 local terms energy: -199.444592 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -46.444 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -647.447198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.447198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.447198 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -198.227 Base-Backbone interact. energy: -0.783 local terms energy: -225.092554 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -53.297 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -574.007780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007780 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -171.934 Base-Backbone interact. energy: -1.054 local terms energy: -190.289889 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -43.606 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -436.368589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.368589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.368589 (E_RNA) where: Base-Base interactions energy: -250.856 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.074 local terms energy: -185.438970 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -31.565 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -386.443178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.443178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.443178 (E_RNA) where: Base-Base interactions energy: -215.527 where: short stacking energy: -108.794 Base-Backbone interact. energy: -2.495 local terms energy: -168.421016 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -26.963 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -324.841062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.841062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.841062 (E_RNA) where: Base-Base interactions energy: -158.544 where: short stacking energy: -93.279 Base-Backbone interact. energy: 0.922 local terms energy: -167.219252 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -18.310 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -262.105613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.105613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.105613 (E_RNA) where: Base-Base interactions energy: -106.397 where: short stacking energy: -69.308 Base-Backbone interact. energy: -0.766 local terms energy: -154.942718 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: 5.135 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -220.404401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.404401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.404401 (E_RNA) where: Base-Base interactions energy: -95.382 where: short stacking energy: -74.472 Base-Backbone interact. energy: -0.666 local terms energy: -124.356037 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.523 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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -778.534496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.534496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.534496 (E_RNA) where: Base-Base interactions energy: -535.466 where: short stacking energy: -219.860 Base-Backbone interact. energy: -0.115 local terms energy: -242.954093 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -66.169 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -711.048401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.048401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.048401 (E_RNA) where: Base-Base interactions energy: -469.296 where: short stacking energy: -219.239 Base-Backbone interact. energy: -1.695 local terms energy: -240.056943 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -55.803 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -681.578280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.578280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.578280 (E_RNA) where: Base-Base interactions energy: -453.337 where: short stacking energy: -194.175 Base-Backbone interact. energy: -1.524 local terms energy: -226.717802 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -52.345 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -664.286645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.286645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.286645 (E_RNA) where: Base-Base interactions energy: -452.756 where: short stacking energy: -195.615 Base-Backbone interact. energy: -1.977 local terms energy: -209.553888 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -51.177 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -580.523662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523662 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -192.900 Base-Backbone interact. energy: 0.142 local terms energy: -199.343791 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -53.306 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -436.582213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.582213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.582213 (E_RNA) where: Base-Base interactions energy: -239.328 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.603 local terms energy: -196.651356 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -38.345 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -360.567313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.567313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.567313 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.973 local terms energy: -155.932310 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -12.274 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -293.923263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.923263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.923263 (E_RNA) where: Base-Base interactions energy: -156.688 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.830 local terms energy: -136.405455 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -7.532 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -214.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.708262 (E_RNA) where: Base-Base interactions energy: -83.707 where: short stacking energy: -82.014 Base-Backbone interact. energy: -0.106 local terms energy: -130.895264 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -7.586 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: 40 Temperature: 1.350000 Total energy: -239.423363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.423363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.423363 (E_RNA) where: Base-Base interactions energy: -101.856 where: short stacking energy: -65.667 Base-Backbone interact. energy: -0.238 local terms energy: -137.329400 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -7.508 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: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -794.026449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.026449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.026449 (E_RNA) where: Base-Base interactions energy: -550.984 where: short stacking energy: -226.799 Base-Backbone interact. energy: -0.569 local terms energy: -242.473345 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -67.182 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -692.360429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.360429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.360429 (E_RNA) where: Base-Base interactions energy: -461.561 where: short stacking energy: -206.746 Base-Backbone interact. energy: -0.969 local terms energy: -229.830606 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -57.153 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -661.307908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.307908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.307908 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -193.447 Base-Backbone interact. energy: -2.171 local terms energy: -212.758555 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -42.550 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -651.932555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.932555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.932555 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -192.455 Base-Backbone interact. energy: -0.466 local terms energy: -215.522335 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -56.151 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -591.754203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.754203 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.929 local terms energy: -187.732398 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -40.822 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -445.236145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.236145 (E_RNA) where: Base-Base interactions energy: -263.843 where: short stacking energy: -134.252 Base-Backbone interact. energy: 0.402 local terms energy: -181.795523 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -31.359 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -369.705486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.705486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705486 (E_RNA) where: Base-Base interactions energy: -202.709 where: short stacking energy: -110.954 Base-Backbone interact. energy: -1.555 local terms energy: -165.441425 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -18.066 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -311.696087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.696087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.696087 (E_RNA) where: Base-Base interactions energy: -161.688 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.527 local terms energy: -149.481382 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -18.718 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: 41 Temperature: 1.300000 Total energy: -210.092600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.092600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.092600 (E_RNA) where: Base-Base interactions energy: -79.840 where: short stacking energy: -77.003 Base-Backbone interact. energy: 0.052 local terms energy: -130.304130 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: 2.763 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: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -198.493774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.493774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.493774 (E_RNA) where: Base-Base interactions energy: -66.024 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.792 local terms energy: -131.677939 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -2.163 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -792.253736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.253736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.253736 (E_RNA) where: Base-Base interactions energy: -551.567 where: short stacking energy: -232.529 Base-Backbone interact. energy: -1.860 local terms energy: -238.826246 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -62.508 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: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -691.802841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.802841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.802841 (E_RNA) where: Base-Base interactions energy: -466.576 where: short stacking energy: -194.953 Base-Backbone interact. energy: -3.504 local terms energy: -221.723131 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -50.963 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: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -676.347222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.347222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.347222 (E_RNA) where: Base-Base interactions energy: -464.911 where: short stacking energy: -198.023 Base-Backbone interact. energy: -1.316 local terms energy: -210.120288 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -49.262 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -655.420278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.420278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.420278 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -206.510 Base-Backbone interact. energy: -1.486 local terms energy: -217.249167 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -54.831 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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -603.855337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855337 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -178.876 Base-Backbone interact. energy: 1.815 local terms energy: -199.911353 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -43.275 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -464.238404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.238404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.238404 (E_RNA) where: Base-Base interactions energy: -285.888 where: short stacking energy: -156.883 Base-Backbone interact. energy: -1.811 local terms energy: -176.538964 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -36.857 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: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -366.089538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.089538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.089538 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -121.976 Base-Backbone interact. energy: -1.902 local terms energy: -160.604470 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -23.616 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -303.989439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.989439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.989439 (E_RNA) where: Base-Base interactions energy: -153.474 where: short stacking energy: -79.647 Base-Backbone interact. energy: 0.397 local terms energy: -150.912172 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -7.866 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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -219.514196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.514196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.514196 (E_RNA) where: Base-Base interactions energy: -84.610 where: short stacking energy: -63.189 Base-Backbone interact. energy: -2.895 local terms energy: -132.009357 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: 4.571 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -208.380175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.380175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.380175 (E_RNA) where: Base-Base interactions energy: -69.899 where: short stacking energy: -64.330 Base-Backbone interact. energy: -0.352 local terms energy: -138.129153 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -1.661 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: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -800.093453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.093453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.093453 (E_RNA) where: Base-Base interactions energy: -565.167 where: short stacking energy: -231.338 Base-Backbone interact. energy: 0.304 local terms energy: -235.229933 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -67.209 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: 43 Temperature: 0.950000 Total energy: -699.651169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.651169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.651169 (E_RNA) where: Base-Base interactions energy: -475.692 where: short stacking energy: -209.054 Base-Backbone interact. energy: -3.391 local terms energy: -220.567978 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -56.712 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: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -685.612258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.612258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.612258 (E_RNA) where: Base-Base interactions energy: -461.590 where: short stacking energy: -214.549 Base-Backbone interact. energy: 0.024 local terms energy: -224.046112 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -62.945 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: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -655.681561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.681561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.681561 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -193.734 Base-Backbone interact. energy: -0.772 local terms energy: -210.805363 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -50.233 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -596.249918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.249918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.249918 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.225 local terms energy: -189.183210 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -44.731 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -387.241441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.241441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.241441 (E_RNA) where: Base-Base interactions energy: -220.096 where: short stacking energy: -135.048 Base-Backbone interact. energy: -3.622 local terms energy: -163.523236 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -25.574 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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -422.275382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.275382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.275382 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.235 local terms energy: -175.252772 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -30.521 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -326.390801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.390801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.390801 (E_RNA) where: Base-Base interactions energy: -155.941 where: short stacking energy: -91.633 Base-Backbone interact. energy: -1.173 local terms energy: -169.276388 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -21.833 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: 43 Temperature: 1.300000 Total energy: -242.588001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.588001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.588001 (E_RNA) where: Base-Base interactions energy: -98.149 where: short stacking energy: -62.433 Base-Backbone interact. energy: 0.054 local terms energy: -144.493253 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -23.821 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -192.828733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.828733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.828733 (E_RNA) where: Base-Base interactions energy: -71.366 where: short stacking energy: -65.988 Base-Backbone interact. energy: 0.877 local terms energy: -122.339359 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: 3.739 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -779.341687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.341687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.341687 (E_RNA) where: Base-Base interactions energy: -541.571 where: short stacking energy: -216.659 Base-Backbone interact. energy: -1.738 local terms energy: -236.033016 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -62.119 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -699.798214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.798214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.798214 (E_RNA) where: Base-Base interactions energy: -472.947 where: short stacking energy: -205.493 Base-Backbone interact. energy: -2.571 local terms energy: -224.280164 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -57.119 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -659.662189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.662189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.662189 (E_RNA) where: Base-Base interactions energy: -449.104 where: short stacking energy: -200.303 Base-Backbone interact. energy: 0.548 local terms energy: -211.106113 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -49.640 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -682.260768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.260768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.260768 (E_RNA) where: Base-Base interactions energy: -462.828 where: short stacking energy: -186.978 Base-Backbone interact. energy: -0.070 local terms energy: -219.362222 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -49.313 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -402.832242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.832242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.832242 (E_RNA) where: Base-Base interactions energy: -235.501 where: short stacking energy: -97.872 Base-Backbone interact. energy: -1.501 local terms energy: -165.829840 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -20.257 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -558.310662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310662 (E_RNA) where: Base-Base interactions energy: -358.253 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.345 local terms energy: -199.711806 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -54.138 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -435.543637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.543637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.543637 (E_RNA) where: Base-Base interactions energy: -255.321 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.042 local terms energy: -180.181477 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -29.518 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -304.698677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.698677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.698677 (E_RNA) where: Base-Base interactions energy: -160.125 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.355 local terms energy: -144.219037 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -8.748 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -275.431126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.431126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.431126 (E_RNA) where: Base-Base interactions energy: -130.816 where: short stacking energy: -84.603 Base-Backbone interact. energy: 0.117 local terms energy: -144.732116 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -14.936 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -208.031460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.031460 (E_RNA) where: Base-Base interactions energy: -80.697 where: short stacking energy: -57.393 Base-Backbone interact. energy: -1.614 local terms energy: -125.719814 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -2.479 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -771.135960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.135960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.135960 (E_RNA) where: Base-Base interactions energy: -539.649 where: short stacking energy: -222.471 Base-Backbone interact. energy: -1.201 local terms energy: -230.286716 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -64.162 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -685.434012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.434012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.434012 (E_RNA) where: Base-Base interactions energy: -463.508 where: short stacking energy: -214.149 Base-Backbone interact. energy: -0.822 local terms energy: -221.103374 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -51.730 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: 45 Temperature: 1.000000 Total energy: -681.351918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.351918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.351918 (E_RNA) where: Base-Base interactions energy: -468.932 where: short stacking energy: -194.182 Base-Backbone interact. energy: -1.409 local terms energy: -211.011677 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.868 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -711.326517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.326517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.326517 (E_RNA) where: Base-Base interactions energy: -479.371 where: short stacking energy: -209.887 Base-Backbone interact. energy: -0.631 local terms energy: -231.325001 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -55.792 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -450.096114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.096114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.096114 (E_RNA) where: Base-Base interactions energy: -286.790 where: short stacking energy: -167.082 Base-Backbone interact. energy: 1.197 local terms energy: -164.503071 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -30.648 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -544.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073052 (E_RNA) where: Base-Base interactions energy: -350.593 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.376 local terms energy: -193.104783 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -43.931 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -408.888005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.888005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.888005 (E_RNA) where: Base-Base interactions energy: -233.137 where: short stacking energy: -146.098 Base-Backbone interact. energy: -1.725 local terms energy: -174.025936 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -33.208 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -305.161702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.161702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.161702 (E_RNA) where: Base-Base interactions energy: -149.834 where: short stacking energy: -72.859 Base-Backbone interact. energy: 3.740 local terms energy: -159.067826 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -7.784 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: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -278.870527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.870527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.870527 (E_RNA) where: Base-Base interactions energy: -138.523 where: short stacking energy: -80.472 Base-Backbone interact. energy: 1.625 local terms energy: -141.971970 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -0.278 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -197.246246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.246246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.246246 (E_RNA) where: Base-Base interactions energy: -66.872 where: short stacking energy: -63.356 Base-Backbone interact. energy: 1.763 local terms energy: -132.137217 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: 10.851 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -786.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.349653 (E_RNA) where: Base-Base interactions energy: -538.086 where: short stacking energy: -213.064 Base-Backbone interact. energy: -0.993 local terms energy: -247.270487 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -62.285 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -696.890178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.890178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.890178 (E_RNA) where: Base-Base interactions energy: -467.791 where: short stacking energy: -213.887 Base-Backbone interact. energy: -1.382 local terms energy: -227.717108 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -67.475 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -719.290044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.290044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.290044 (E_RNA) where: Base-Base interactions energy: -483.536 where: short stacking energy: -214.342 Base-Backbone interact. energy: 0.086 local terms energy: -235.839901 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -62.726 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -662.678208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.678208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.678208 (E_RNA) where: Base-Base interactions energy: -452.444 where: short stacking energy: -181.999 Base-Backbone interact. energy: -1.358 local terms energy: -208.876207 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -48.942 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -602.601088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601088 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -184.757 Base-Backbone interact. energy: -0.334 local terms energy: -206.572060 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -48.659 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -448.329657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.329657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.329657 (E_RNA) where: Base-Base interactions energy: -285.505 where: short stacking energy: -131.272 Base-Backbone interact. energy: -2.201 local terms energy: -160.624432 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -29.435 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -405.482047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.482047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.482047 (E_RNA) where: Base-Base interactions energy: -219.687 where: short stacking energy: -126.333 Base-Backbone interact. energy: -0.729 local terms energy: -185.065959 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -29.701 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -311.627818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.627818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.627818 (E_RNA) where: Base-Base interactions energy: -169.819 where: short stacking energy: -90.725 Base-Backbone interact. energy: 2.402 local terms energy: -144.210373 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -15.210 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -274.956448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.956448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.956448 (E_RNA) where: Base-Base interactions energy: -151.920 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.146 local terms energy: -122.889957 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -11.779 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -208.708538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.708538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.708538 (E_RNA) where: Base-Base interactions energy: -85.443 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.280 local terms energy: -122.985330 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -6.926 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: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -780.612943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.612943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.612943 (E_RNA) where: Base-Base interactions energy: -532.323 where: short stacking energy: -230.939 Base-Backbone interact. energy: -0.323 local terms energy: -247.966726 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -63.476 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -725.476060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.476060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.476060 (E_RNA) where: Base-Base interactions energy: -488.663 where: short stacking energy: -197.203 Base-Backbone interact. energy: -1.906 local terms energy: -234.906733 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -55.299 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -696.074357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.074357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.074357 (E_RNA) where: Base-Base interactions energy: -471.793 where: short stacking energy: -229.155 Base-Backbone interact. energy: -2.291 local terms energy: -221.990522 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -61.554 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -644.672349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.672349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.672349 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -185.930 Base-Backbone interact. energy: 0.009 local terms energy: -205.297275 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.066 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -572.020715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020715 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -170.456 Base-Backbone interact. energy: -1.968 local terms energy: -211.964366 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -46.606 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -471.103758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.103758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.103758 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.630 local terms energy: -177.673954 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -18.193 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -391.484661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.484661 (E_RNA) where: Base-Base interactions energy: -213.888 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.656 local terms energy: -176.940703 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -25.869 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: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -292.048256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.048256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.048256 (E_RNA) where: Base-Base interactions energy: -121.355 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.407 local terms energy: -170.286220 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: 5.696 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -320.344031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.344031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.344031 (E_RNA) where: Base-Base interactions energy: -168.664 where: short stacking energy: -84.901 Base-Backbone interact. energy: 2.181 local terms energy: -153.860773 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -5.366 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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -203.825137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.825137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.825137 (E_RNA) where: Base-Base interactions energy: -80.513 where: short stacking energy: -65.370 Base-Backbone interact. energy: 0.901 local terms energy: -124.213105 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -3.182 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: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -795.281112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.281112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.281112 (E_RNA) where: Base-Base interactions energy: -545.063 where: short stacking energy: -228.624 Base-Backbone interact. energy: -0.397 local terms energy: -249.820901 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -65.832 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -735.807973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.807973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.807973 (E_RNA) where: Base-Base interactions energy: -505.009 where: short stacking energy: -219.742 Base-Backbone interact. energy: -0.573 local terms energy: -230.226256 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -30.040 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -673.743000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.743000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.743000 (E_RNA) where: Base-Base interactions energy: -454.285 where: short stacking energy: -207.175 Base-Backbone interact. energy: -0.781 local terms energy: -218.677180 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -60.425 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: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -647.386865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.386865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.386865 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -183.636 Base-Backbone interact. energy: -4.590 local terms energy: -215.779601 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -44.673 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -591.290544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290544 (E_RNA) where: Base-Base interactions energy: -379.197 where: short stacking energy: -171.286 Base-Backbone interact. energy: -1.155 local terms energy: -210.938344 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -46.916 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -460.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526036 (E_RNA) where: Base-Base interactions energy: -293.320 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.342 local terms energy: -166.864891 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -28.061 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -376.392316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.392316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.392316 (E_RNA) where: Base-Base interactions energy: -206.828 where: short stacking energy: -111.489 Base-Backbone interact. energy: -1.984 local terms energy: -167.580292 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -9.547 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -280.503887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.503887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503887 (E_RNA) where: Base-Base interactions energy: -135.679 where: short stacking energy: -89.903 Base-Backbone interact. energy: -2.052 local terms energy: -142.773005 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -3.018 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -298.884324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.884324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.884324 (E_RNA) where: Base-Base interactions energy: -175.018 where: short stacking energy: -90.733 Base-Backbone interact. energy: 0.235 local terms energy: -124.101262 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -7.804 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -193.164853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.164853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.164853 (E_RNA) where: Base-Base interactions energy: -76.709 where: short stacking energy: -58.677 Base-Backbone interact. energy: -0.433 local terms energy: -116.022857 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: 2.728 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -792.808244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.808244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.808244 (E_RNA) where: Base-Base interactions energy: -559.194 where: short stacking energy: -220.977 Base-Backbone interact. energy: -1.397 local terms energy: -232.216751 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -65.925 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -727.278540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.278540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.278540 (E_RNA) where: Base-Base interactions energy: -512.507 where: short stacking energy: -226.738 Base-Backbone interact. energy: -0.634 local terms energy: -214.137526 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -60.177 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -687.200937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.200937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.200937 (E_RNA) where: Base-Base interactions energy: -456.183 where: short stacking energy: -204.002 Base-Backbone interact. energy: -0.756 local terms energy: -230.261798 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -57.229 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -621.545035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.545035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.545035 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -180.858 Base-Backbone interact. energy: 1.167 local terms energy: -222.453052 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -40.671 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -560.156330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156330 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -177.904 Base-Backbone interact. energy: -2.590 local terms energy: -188.598613 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -47.901 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: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -457.048062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.048062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.048062 (E_RNA) where: Base-Base interactions energy: -279.384 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.607 local terms energy: -177.056860 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -29.043 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -379.024072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.024072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024072 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -146.761 Base-Backbone interact. energy: -1.027 local terms energy: -171.795947 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -32.836 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -372.915610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.915610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.915610 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -120.915 Base-Backbone interact. energy: 0.588 local terms energy: -156.869723 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -19.564 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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -321.207467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.207467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.207467 (E_RNA) where: Base-Base interactions energy: -181.916 where: short stacking energy: -87.037 Base-Backbone interact. energy: 1.856 local terms energy: -141.147276 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -1.868 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -207.728257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.728257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.728257 (E_RNA) where: Base-Base interactions energy: -110.524 where: short stacking energy: -47.556 Base-Backbone interact. energy: 0.002 local terms energy: -97.206316 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: 13.842 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -791.057606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.057606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.057606 (E_RNA) where: Base-Base interactions energy: -541.086 where: short stacking energy: -228.054 Base-Backbone interact. energy: -1.929 local terms energy: -248.043073 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -66.494 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -735.550771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.550771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.550771 (E_RNA) where: Base-Base interactions energy: -513.119 where: short stacking energy: -223.147 Base-Backbone interact. energy: -1.036 local terms energy: -221.395170 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -65.059 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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -694.086686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.086686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.086686 (E_RNA) where: Base-Base interactions energy: -471.289 where: short stacking energy: -217.126 Base-Backbone interact. energy: -0.320 local terms energy: -222.477866 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -59.645 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: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -633.109930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.109930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.109930 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -183.435 Base-Backbone interact. energy: -1.851 local terms energy: -197.371680 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -45.897 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -546.885242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885242 (E_RNA) where: Base-Base interactions energy: -356.515 where: short stacking energy: -158.438 Base-Backbone interact. energy: -1.041 local terms energy: -189.328671 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -36.008 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -404.475105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.475105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.475105 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -115.329 Base-Backbone interact. energy: 1.479 local terms energy: -168.609019 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -20.382 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -396.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.127259 (E_RNA) where: Base-Base interactions energy: -222.001 where: short stacking energy: -125.217 Base-Backbone interact. energy: 3.109 local terms energy: -177.235283 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -26.375 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -338.914808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.914808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.914808 (E_RNA) where: Base-Base interactions energy: -194.734 where: short stacking energy: -110.115 Base-Backbone interact. energy: -1.313 local terms energy: -142.867193 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -14.294 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -324.312103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.312103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.312103 (E_RNA) where: Base-Base interactions energy: -162.252 where: short stacking energy: -88.625 Base-Backbone interact. energy: 3.269 local terms energy: -165.328910 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -246.665396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.665396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.665396 (E_RNA) where: Base-Base interactions energy: -112.861 where: short stacking energy: -66.172 Base-Backbone interact. energy: 1.078 local terms energy: -134.883112 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -1.902 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -787.518748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.518748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.518748 (E_RNA) where: Base-Base interactions energy: -545.510 where: short stacking energy: -218.515 Base-Backbone interact. energy: 0.648 local terms energy: -242.657065 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -68.098 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -744.156816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.156816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.156816 (E_RNA) where: Base-Base interactions energy: -505.172 where: short stacking energy: -231.578 Base-Backbone interact. energy: -1.054 local terms energy: -237.930898 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -62.735 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -694.635066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.635066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.635066 (E_RNA) where: Base-Base interactions energy: -463.008 where: short stacking energy: -217.165 Base-Backbone interact. energy: -0.492 local terms energy: -231.134900 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -58.957 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -625.076158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.076158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.076158 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -192.467 Base-Backbone interact. energy: -4.374 local terms energy: -214.432084 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -50.937 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -540.925794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.925794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.925794 (E_RNA) where: Base-Base interactions energy: -345.724 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.791 local terms energy: -194.410471 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -42.889 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: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -419.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.306259 (E_RNA) where: Base-Base interactions energy: -225.397 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.418 local terms energy: -193.491984 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -32.253 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: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -311.179016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.179016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.179016 (E_RNA) where: Base-Base interactions energy: -150.921 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.914 local terms energy: -159.343429 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -12.612 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: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -352.399791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.399791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.399791 (E_RNA) where: Base-Base interactions energy: -192.894 where: short stacking energy: -107.414 Base-Backbone interact. energy: -0.553 local terms energy: -158.952192 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -19.804 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: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -311.409949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.409949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.409949 (E_RNA) where: Base-Base interactions energy: -169.235 where: short stacking energy: -86.781 Base-Backbone interact. energy: 1.075 local terms energy: -143.249642 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -13.935 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -249.644545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.644545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.644545 (E_RNA) where: Base-Base interactions energy: -130.087 where: short stacking energy: -86.500 Base-Backbone interact. energy: 2.180 local terms energy: -121.737934 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: 1.342 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -792.536401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.536401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.536401 (E_RNA) where: Base-Base interactions energy: -550.174 where: short stacking energy: -224.468 Base-Backbone interact. energy: -1.737 local terms energy: -240.624850 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -61.013 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: 52 Temperature: 0.950000 Total energy: -753.186059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.186059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.186059 (E_RNA) where: Base-Base interactions energy: -513.593 where: short stacking energy: -230.125 Base-Backbone interact. energy: -0.661 local terms energy: -238.932027 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -65.186 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: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -691.283005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.283005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.283005 (E_RNA) where: Base-Base interactions energy: -466.775 where: short stacking energy: -222.825 Base-Backbone interact. energy: 0.232 local terms energy: -224.740564 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -60.392 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: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -640.648564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.648564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.648564 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -189.335 Base-Backbone interact. energy: -2.140 local terms energy: -212.022403 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -53.846 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -563.133997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133997 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.554 local terms energy: -198.300263 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -46.347 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -414.891719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.891719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.891719 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.351 local terms energy: -177.389545 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -22.475 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -408.212593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.212593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.212593 (E_RNA) where: Base-Base interactions energy: -233.626 where: short stacking energy: -129.940 Base-Backbone interact. energy: -2.223 local terms energy: -172.362942 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -28.114 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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -326.839891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.839891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.839891 (E_RNA) where: Base-Base interactions energy: -162.793 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.554 local terms energy: -163.492964 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -15.972 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: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -322.009382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.009382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.009382 (E_RNA) where: Base-Base interactions energy: -175.864 where: short stacking energy: -94.146 Base-Backbone interact. energy: -1.181 local terms energy: -144.963762 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -0.675 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -221.567394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.567394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.567394 (E_RNA) where: Base-Base interactions energy: -101.361 where: short stacking energy: -70.579 Base-Backbone interact. energy: -0.619 local terms energy: -119.587462 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -12.869 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -785.586363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.586363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.586363 (E_RNA) where: Base-Base interactions energy: -532.244 where: short stacking energy: -227.301 Base-Backbone interact. energy: -1.310 local terms energy: -252.031724 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -70.435 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: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -739.945641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.945641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.945641 (E_RNA) where: Base-Base interactions energy: -507.844 where: short stacking energy: -212.204 Base-Backbone interact. energy: -2.161 local terms energy: -229.940377 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -34.894 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -686.340788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.340788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.340788 (E_RNA) where: Base-Base interactions energy: -458.184 where: short stacking energy: -208.384 Base-Backbone interact. energy: -0.527 local terms energy: -227.630242 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -61.687 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -626.589876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.589876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.589876 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -180.992 Base-Backbone interact. energy: -0.485 local terms energy: -209.232143 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -55.867 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -563.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178394 (E_RNA) where: Base-Base interactions energy: -363.854 where: short stacking energy: -163.283 Base-Backbone interact. energy: -1.134 local terms energy: -198.190845 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -43.059 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -428.603027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.603027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.603027 (E_RNA) where: Base-Base interactions energy: -236.335 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.257 local terms energy: -192.011488 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -34.280 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -402.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.399177 (E_RNA) where: Base-Base interactions energy: -232.920 where: short stacking energy: -96.709 Base-Backbone interact. energy: -1.277 local terms energy: -168.202323 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -19.756 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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -338.387651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.387651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.387651 (E_RNA) where: Base-Base interactions energy: -165.086 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.469 local terms energy: -172.832669 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -26.220 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -297.095081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.095081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.095081 (E_RNA) where: Base-Base interactions energy: -154.723 where: short stacking energy: -83.064 Base-Backbone interact. energy: -2.399 local terms energy: -139.972542 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -4.549 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -204.779680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.779680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.779680 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -49.638 Base-Backbone interact. energy: 1.123 local terms energy: -130.182234 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: 5.939 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -786.944739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.944739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.944739 (E_RNA) where: Base-Base interactions energy: -536.369 where: short stacking energy: -216.560 Base-Backbone interact. energy: -0.927 local terms energy: -249.648769 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -65.383 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -722.535688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.535688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.535688 (E_RNA) where: Base-Base interactions energy: -492.118 where: short stacking energy: -203.299 Base-Backbone interact. energy: -2.923 local terms energy: -227.494443 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -32.130 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -700.846672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.846672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.846672 (E_RNA) where: Base-Base interactions energy: -469.761 where: short stacking energy: -236.974 Base-Backbone interact. energy: 1.148 local terms energy: -232.233508 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -27.749 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: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -617.178387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.178387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.178387 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -181.631 Base-Backbone interact. energy: -0.377 local terms energy: -204.661831 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -48.756 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -573.950125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950125 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -179.807 Base-Backbone interact. energy: 0.129 local terms energy: -196.344410 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.801 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -416.217506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.217506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.217506 (E_RNA) where: Base-Base interactions energy: -261.548 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.535 local terms energy: -154.134615 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -32.978 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -360.812812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.812812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.812812 (E_RNA) where: Base-Base interactions energy: -192.666 where: short stacking energy: -112.539 Base-Backbone interact. energy: -1.998 local terms energy: -166.149124 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -14.081 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -376.970542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.970542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.970542 (E_RNA) where: Base-Base interactions energy: -204.609 where: short stacking energy: -110.462 Base-Backbone interact. energy: -2.310 local terms energy: -170.051492 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -19.313 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -279.289641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.289641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.289641 (E_RNA) where: Base-Base interactions energy: -128.890 where: short stacking energy: -87.007 Base-Backbone interact. energy: 0.107 local terms energy: -150.506108 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -17.514 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -207.962524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.962524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.962524 (E_RNA) where: Base-Base interactions energy: -76.181 where: short stacking energy: -53.366 Base-Backbone interact. energy: -0.953 local terms energy: -130.827895 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -3.507 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -793.510880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.510880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.510880 (E_RNA) where: Base-Base interactions energy: -536.637 where: short stacking energy: -224.527 Base-Backbone interact. energy: -0.890 local terms energy: -255.984037 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -32.940 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -724.786420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.786420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.786420 (E_RNA) where: Base-Base interactions energy: -505.086 where: short stacking energy: -221.873 Base-Backbone interact. energy: -1.993 local terms energy: -217.707539 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -61.847 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: 55 Temperature: 1.000000 Total energy: -676.783435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.783435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.783435 (E_RNA) where: Base-Base interactions energy: -451.803 where: short stacking energy: -219.077 Base-Backbone interact. energy: -1.080 local terms energy: -223.900992 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -58.182 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: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -618.745919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.745919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.745919 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -183.120 Base-Backbone interact. energy: -1.153 local terms energy: -201.831716 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -34.010 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -605.452767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452767 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.778 local terms energy: -204.206347 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -41.538 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -414.328048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.328048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.328048 (E_RNA) where: Base-Base interactions energy: -233.052 where: short stacking energy: -127.812 Base-Backbone interact. energy: -0.267 local terms energy: -181.008763 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -33.337 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -420.427223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.427223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.427223 (E_RNA) where: Base-Base interactions energy: -239.597 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.941 local terms energy: -179.889214 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -25.923 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: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -328.021104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.021104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.021104 (E_RNA) where: Base-Base interactions energy: -167.048 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.258 local terms energy: -160.715161 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -17.371 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: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -285.754692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.754692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.754692 (E_RNA) where: Base-Base interactions energy: -155.034 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.934 local terms energy: -129.787324 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -5.436 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -223.830932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.830932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.830932 (E_RNA) where: Base-Base interactions energy: -76.054 where: short stacking energy: -70.278 Base-Backbone interact. energy: -1.209 local terms energy: -146.567903 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -9.064 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -795.686672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.686672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.686672 (E_RNA) where: Base-Base interactions energy: -552.532 where: short stacking energy: -228.670 Base-Backbone interact. energy: -0.354 local terms energy: -242.800855 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -61.487 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -736.422927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.422927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.422927 (E_RNA) where: Base-Base interactions energy: -494.805 where: short stacking energy: -216.381 Base-Backbone interact. energy: -1.248 local terms energy: -240.369907 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -32.816 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -688.734994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.734994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.734994 (E_RNA) where: Base-Base interactions energy: -467.123 where: short stacking energy: -212.021 Base-Backbone interact. energy: 1.000 local terms energy: -222.612005 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -64.549 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: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -636.473784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.473784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.473784 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -185.764 Base-Backbone interact. energy: -1.712 local terms energy: -209.957778 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -49.791 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -603.617447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617447 (E_RNA) where: Base-Base interactions energy: -394.110 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.750 local terms energy: -208.757923 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -48.053 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -409.600953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.600953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.600953 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -117.280 Base-Backbone interact. energy: -0.185 local terms energy: -179.852825 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -18.759 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -361.045071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.045071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.045071 (E_RNA) where: Base-Base interactions energy: -215.544 where: short stacking energy: -104.953 Base-Backbone interact. energy: -0.583 local terms energy: -144.918751 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -9.274 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -355.044674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.044674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044674 (E_RNA) where: Base-Base interactions energy: -208.036 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.475 local terms energy: -146.534225 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -11.742 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -273.319230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.319230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.319230 (E_RNA) where: Base-Base interactions energy: -127.666 where: short stacking energy: -68.412 Base-Backbone interact. energy: -2.190 local terms energy: -143.463127 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -4.619 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -215.704588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.704588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.704588 (E_RNA) where: Base-Base interactions energy: -75.600 where: short stacking energy: -66.013 Base-Backbone interact. energy: 6.014 local terms energy: -146.118139 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -7.267 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -797.151002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.151002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.151002 (E_RNA) where: Base-Base interactions energy: -542.523 where: short stacking energy: -233.444 Base-Backbone interact. energy: -0.186 local terms energy: -254.442271 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -71.893 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -737.720492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.720492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.720492 (E_RNA) where: Base-Base interactions energy: -501.976 where: short stacking energy: -214.839 Base-Backbone interact. energy: 0.554 local terms energy: -236.298709 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -61.943 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: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -699.349271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.349271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.349271 (E_RNA) where: Base-Base interactions energy: -464.286 where: short stacking energy: -216.798 Base-Backbone interact. energy: -0.985 local terms energy: -234.077692 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -62.604 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: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -628.964755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.964755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.964755 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -179.613 Base-Backbone interact. energy: -0.655 local terms energy: -213.578929 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -50.390 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -556.457545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457545 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -172.976 Base-Backbone interact. energy: -2.234 local terms energy: -182.793719 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -43.655 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -416.033923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.033923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.033923 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.688 local terms energy: -186.477205 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -32.568 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -408.150461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.150461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.150461 (E_RNA) where: Base-Base interactions energy: -242.164 where: short stacking energy: -122.553 Base-Backbone interact. energy: -1.531 local terms energy: -164.455696 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -22.781 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -335.782218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.782218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.782218 (E_RNA) where: Base-Base interactions energy: -172.812 where: short stacking energy: -109.051 Base-Backbone interact. energy: 1.924 local terms energy: -164.894352 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -22.007 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -292.774695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.774695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.774695 (E_RNA) where: Base-Base interactions energy: -161.502 where: short stacking energy: -79.926 Base-Backbone interact. energy: 0.301 local terms energy: -131.573757 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: 3.338 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -215.063311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.063311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.063311 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -65.890 Base-Backbone interact. energy: 0.626 local terms energy: -149.601577 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -3.211 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -795.865486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.865486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.865486 (E_RNA) where: Base-Base interactions energy: -550.588 where: short stacking energy: -240.308 Base-Backbone interact. energy: -0.647 local terms energy: -244.630159 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -69.399 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -724.731548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.731548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.731548 (E_RNA) where: Base-Base interactions energy: -485.355 where: short stacking energy: -195.643 Base-Backbone interact. energy: 1.515 local terms energy: -240.891360 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -37.856 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -689.858148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.858148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.858148 (E_RNA) where: Base-Base interactions energy: -458.785 where: short stacking energy: -226.771 Base-Backbone interact. energy: -0.859 local terms energy: -230.214580 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -63.842 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -632.075891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.075891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.075891 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -182.434 Base-Backbone interact. energy: -1.859 local terms energy: -200.348424 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -42.997 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -594.621143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.621143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621143 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -187.439 Base-Backbone interact. energy: -1.520 local terms energy: -198.052338 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -44.815 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -440.477498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.477498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.477498 (E_RNA) where: Base-Base interactions energy: -256.426 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.816 local terms energy: -183.235658 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -23.457 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -391.279492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.279492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279492 (E_RNA) where: Base-Base interactions energy: -225.370 where: short stacking energy: -101.801 Base-Backbone interact. energy: 0.465 local terms energy: -166.375379 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -16.829 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -372.778150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.778150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.778150 (E_RNA) where: Base-Base interactions energy: -233.183 where: short stacking energy: -113.938 Base-Backbone interact. energy: -0.086 local terms energy: -139.509109 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -15.806 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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -279.046673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.046673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.046673 (E_RNA) where: Base-Base interactions energy: -140.444 where: short stacking energy: -71.931 Base-Backbone interact. energy: -0.798 local terms energy: -137.805108 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -0.533 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -199.364072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.364072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.364072 (E_RNA) where: Base-Base interactions energy: -81.162 where: short stacking energy: -59.457 Base-Backbone interact. energy: 2.135 local terms energy: -120.337037 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: 6.115 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -786.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.772564 (E_RNA) where: Base-Base interactions energy: -534.379 where: short stacking energy: -224.053 Base-Backbone interact. energy: -0.912 local terms energy: -251.480993 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -36.453 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -736.867267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.867267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.867267 (E_RNA) where: Base-Base interactions energy: -499.662 where: short stacking energy: -204.908 Base-Backbone interact. energy: -2.005 local terms energy: -235.199705 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -61.131 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -700.583693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.583693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.583693 (E_RNA) where: Base-Base interactions energy: -457.704 where: short stacking energy: -221.994 Base-Backbone interact. energy: -0.519 local terms energy: -242.360166 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -68.585 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: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -615.782515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.782515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.782515 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -191.894 Base-Backbone interact. energy: -1.766 local terms energy: -196.699937 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -42.617 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -577.813100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.813100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813100 (E_RNA) where: Base-Base interactions energy: -374.541 where: short stacking energy: -177.986 Base-Backbone interact. energy: -0.111 local terms energy: -203.161261 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -43.835 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -467.058929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.058929 (E_RNA) where: Base-Base interactions energy: -296.934 where: short stacking energy: -142.406 Base-Backbone interact. energy: -1.731 local terms energy: -168.394031 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -26.400 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -394.440152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.440152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.440152 (E_RNA) where: Base-Base interactions energy: -221.726 where: short stacking energy: -123.660 Base-Backbone interact. energy: -4.208 local terms energy: -168.505827 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -21.792 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: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -414.750992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.750992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.750992 (E_RNA) where: Base-Base interactions energy: -250.611 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.316 local terms energy: -163.823191 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -25.245 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -294.066607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.066607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.066607 (E_RNA) where: Base-Base interactions energy: -155.870 where: short stacking energy: -86.948 Base-Backbone interact. energy: 0.172 local terms energy: -138.367650 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -22.073 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -213.052251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.052251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.052251 (E_RNA) where: Base-Base interactions energy: -87.369 where: short stacking energy: -80.932 Base-Backbone interact. energy: 0.628 local terms energy: -126.311497 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -4.309 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -779.970556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.970556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.970556 (E_RNA) where: Base-Base interactions energy: -541.570 where: short stacking energy: -220.229 Base-Backbone interact. energy: -1.915 local terms energy: -236.485976 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -36.534 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -740.331701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.331701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.331701 (E_RNA) where: Base-Base interactions energy: -498.557 where: short stacking energy: -232.170 Base-Backbone interact. energy: -3.408 local terms energy: -238.366646 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -63.458 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: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -693.977452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.977452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.977452 (E_RNA) where: Base-Base interactions energy: -477.169 where: short stacking energy: -227.420 Base-Backbone interact. energy: -0.110 local terms energy: -216.699095 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -62.140 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -629.807979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.807979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.807979 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -174.051 Base-Backbone interact. energy: -1.908 local terms energy: -217.298779 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -44.423 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: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -565.067405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.067405 (E_RNA) where: Base-Base interactions energy: -358.700 where: short stacking energy: -160.817 Base-Backbone interact. energy: -3.293 local terms energy: -203.074049 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -42.584 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -437.515193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.515193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.515193 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.498 local terms energy: -172.255823 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -30.511 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: 60 Temperature: 1.200000 Total energy: -423.783946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.783946 (E_RNA) where: Base-Base interactions energy: -273.368 where: short stacking energy: -121.267 Base-Backbone interact. energy: -0.531 local terms energy: -149.885152 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -10.877 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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -386.549471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.549471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.549471 (E_RNA) where: Base-Base interactions energy: -237.006 where: short stacking energy: -104.161 Base-Backbone interact. energy: -1.445 local terms energy: -148.098383 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -13.949 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: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -310.604802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.604802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.604802 (E_RNA) where: Base-Base interactions energy: -171.515 where: short stacking energy: -104.610 Base-Backbone interact. energy: -1.108 local terms energy: -137.982154 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -8.846 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -183.771941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.771941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.771941 (E_RNA) where: Base-Base interactions energy: -54.557 where: short stacking energy: -48.981 Base-Backbone interact. energy: 0.191 local terms energy: -129.406289 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -20.933 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -791.523426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.523426 (E_RNA) where: Base-Base interactions energy: -546.801 where: short stacking energy: -217.876 Base-Backbone interact. energy: -1.514 local terms energy: -243.208777 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -61.092 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -735.362009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.362009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.362009 (E_RNA) where: Base-Base interactions energy: -499.305 where: short stacking energy: -214.747 Base-Backbone interact. energy: -3.737 local terms energy: -232.319447 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -63.954 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: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -683.760681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.760681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.760681 (E_RNA) where: Base-Base interactions energy: -466.445 where: short stacking energy: -206.948 Base-Backbone interact. energy: -0.708 local terms energy: -216.607783 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -58.627 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -599.971543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971543 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -163.556 Base-Backbone interact. energy: 0.258 local terms energy: -199.613480 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -36.501 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -563.975119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975119 (E_RNA) where: Base-Base interactions energy: -351.572 where: short stacking energy: -158.272 Base-Backbone interact. energy: 0.118 local terms energy: -212.521066 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.487 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -483.160595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.160595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.160595 (E_RNA) where: Base-Base interactions energy: -291.138 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.196 local terms energy: -191.827094 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -31.272 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -367.999942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.999942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.999942 (E_RNA) where: Base-Base interactions energy: -209.304 where: short stacking energy: -109.181 Base-Backbone interact. energy: -0.814 local terms energy: -157.881938 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -20.525 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -279.931506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.931506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.931506 (E_RNA) where: Base-Base interactions energy: -139.377 where: short stacking energy: -107.175 Base-Backbone interact. energy: 1.247 local terms energy: -141.801298 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -14.223 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -383.329253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.329253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.329253 (E_RNA) where: Base-Base interactions energy: -238.567 where: short stacking energy: -112.385 Base-Backbone interact. energy: 5.144 local terms energy: -149.906075 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -14.448 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -201.210719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.210719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.210719 (E_RNA) where: Base-Base interactions energy: -74.168 where: short stacking energy: -60.885 Base-Backbone interact. energy: -1.181 local terms energy: -125.861134 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: 6.968 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -790.619018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.619018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.619018 (E_RNA) where: Base-Base interactions energy: -560.383 where: short stacking energy: -218.515 Base-Backbone interact. energy: -1.830 local terms energy: -228.406093 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -65.450 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -741.638380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.638380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.638380 (E_RNA) where: Base-Base interactions energy: -515.221 where: short stacking energy: -215.329 Base-Backbone interact. energy: -1.771 local terms energy: -224.646431 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -63.482 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -684.563761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.563761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.563761 (E_RNA) where: Base-Base interactions energy: -452.601 where: short stacking energy: -206.716 Base-Backbone interact. energy: 0.144 local terms energy: -232.106881 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -62.431 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -599.984268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.984268 (E_RNA) where: Base-Base interactions energy: -387.997 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.908 local terms energy: -211.079382 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -48.832 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -550.780115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.780115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.780115 (E_RNA) where: Base-Base interactions energy: -342.621 where: short stacking energy: -155.706 Base-Backbone interact. energy: -1.196 local terms energy: -206.963135 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -457.586410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.586410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.586410 (E_RNA) where: Base-Base interactions energy: -283.592 where: short stacking energy: -142.870 Base-Backbone interact. energy: -1.325 local terms energy: -172.669232 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -22.108 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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -400.184249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.184249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.184249 (E_RNA) where: Base-Base interactions energy: -228.012 where: short stacking energy: -110.240 Base-Backbone interact. energy: -0.066 local terms energy: -172.106029 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -16.333 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -293.424453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.424453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.424453 (E_RNA) where: Base-Base interactions energy: -130.372 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.925 local terms energy: -162.127864 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -20.223 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -317.137084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.137084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.137084 (E_RNA) where: Base-Base interactions energy: -172.582 where: short stacking energy: -80.583 Base-Backbone interact. energy: -1.193 local terms energy: -143.361258 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -3.301 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -219.577581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.577581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.577581 (E_RNA) where: Base-Base interactions energy: -87.511 where: short stacking energy: -58.909 Base-Backbone interact. energy: 0.128 local terms energy: -132.195090 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -8.899 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -795.265618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.265618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.265618 (E_RNA) where: Base-Base interactions energy: -544.596 where: short stacking energy: -228.744 Base-Backbone interact. energy: -1.294 local terms energy: -249.375220 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -68.509 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: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -724.089372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.089372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.089372 (E_RNA) where: Base-Base interactions energy: -487.522 where: short stacking energy: -225.010 Base-Backbone interact. energy: -1.815 local terms energy: -234.752491 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -71.291 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -720.671132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.671132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.671132 (E_RNA) where: Base-Base interactions energy: -497.672 where: short stacking energy: -212.536 Base-Backbone interact. energy: -1.187 local terms energy: -221.811560 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -62.156 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: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -596.917231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917231 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -172.557 Base-Backbone interact. energy: -1.323 local terms energy: -205.305335 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -42.534 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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -593.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.644376 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -185.517 Base-Backbone interact. energy: 0.368 local terms energy: -212.659729 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -47.609 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -477.549199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.549199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.549199 (E_RNA) where: Base-Base interactions energy: -315.072 where: short stacking energy: -159.164 Base-Backbone interact. energy: -1.571 local terms energy: -160.906170 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -30.468 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -441.992577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.992577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.992577 (E_RNA) where: Base-Base interactions energy: -277.284 where: short stacking energy: -133.952 Base-Backbone interact. energy: 1.677 local terms energy: -166.385172 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -332.357705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.357705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.357705 (E_RNA) where: Base-Base interactions energy: -186.974 where: short stacking energy: -121.199 Base-Backbone interact. energy: -1.402 local terms energy: -143.982274 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -13.013 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -275.817229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.817229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.817229 (E_RNA) where: Base-Base interactions energy: -125.142 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.793 local terms energy: -149.883057 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -8.322 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -202.406119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.406119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.406119 (E_RNA) where: Base-Base interactions energy: -65.110 where: short stacking energy: -62.734 Base-Backbone interact. energy: 0.499 local terms energy: -137.794382 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.530 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -779.077456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.077456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.077456 (E_RNA) where: Base-Base interactions energy: -537.257 where: short stacking energy: -218.216 Base-Backbone interact. energy: -1.628 local terms energy: -240.192124 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -37.040 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -719.592117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.592117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.592117 (E_RNA) where: Base-Base interactions energy: -476.847 where: short stacking energy: -219.726 Base-Backbone interact. energy: -1.170 local terms energy: -241.574936 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -65.027 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -740.572524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.572524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.572524 (E_RNA) where: Base-Base interactions energy: -506.119 where: short stacking energy: -219.996 Base-Backbone interact. energy: -1.150 local terms energy: -233.304135 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -68.134 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -597.735040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735040 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -175.033 Base-Backbone interact. energy: -1.139 local terms energy: -215.905679 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -51.969 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -577.854067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854067 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -176.637 Base-Backbone interact. energy: -1.251 local terms energy: -199.804728 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -43.007 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: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -526.505060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.505060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.505060 (E_RNA) where: Base-Base interactions energy: -343.627 where: short stacking energy: -159.172 Base-Backbone interact. energy: -1.393 local terms energy: -181.485974 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -42.360 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -446.078567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.078567 (E_RNA) where: Base-Base interactions energy: -295.521 where: short stacking energy: -121.888 Base-Backbone interact. energy: -1.394 local terms energy: -149.162638 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -19.636 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -324.093496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.093496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.093496 (E_RNA) where: Base-Base interactions energy: -187.235 where: short stacking energy: -113.588 Base-Backbone interact. energy: -1.932 local terms energy: -134.926270 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -13.129 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -207.211119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.211119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.211119 (E_RNA) where: Base-Base interactions energy: -79.366 where: short stacking energy: -57.942 Base-Backbone interact. energy: -0.126 local terms energy: -127.719011 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -2.478 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -236.299688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.299688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.299688 (E_RNA) where: Base-Base interactions energy: -107.770 where: short stacking energy: -49.259 Base-Backbone interact. energy: -2.627 local terms energy: -125.902730 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: 6.657 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -795.724509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.724509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.724509 (E_RNA) where: Base-Base interactions energy: -547.304 where: short stacking energy: -230.046 Base-Backbone interact. energy: -1.174 local terms energy: -247.245761 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -65.998 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: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -730.966671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.966671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.966671 (E_RNA) where: Base-Base interactions energy: -509.161 where: short stacking energy: -219.237 Base-Backbone interact. energy: -1.378 local terms energy: -220.427982 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -60.406 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: 65 Temperature: 1.000000 Total energy: -695.510377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.510377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.510377 (E_RNA) where: Base-Base interactions energy: -468.859 where: short stacking energy: -216.265 Base-Backbone interact. energy: -1.752 local terms energy: -224.898779 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -61.613 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -614.921735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.921735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.921735 (E_RNA) where: Base-Base interactions energy: -389.360 where: short stacking energy: -177.935 Base-Backbone interact. energy: -0.251 local terms energy: -225.310673 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -53.631 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -556.291591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.291591 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -164.476 Base-Backbone interact. energy: -1.101 local terms energy: -191.291093 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -34.949 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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -533.896733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.896733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896733 (E_RNA) where: Base-Base interactions energy: -340.942 where: short stacking energy: -164.322 Base-Backbone interact. energy: 2.878 local terms energy: -195.832919 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -28.485 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: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -451.401505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.401505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.401505 (E_RNA) where: Base-Base interactions energy: -272.441 where: short stacking energy: -118.986 Base-Backbone interact. energy: 0.801 local terms energy: -179.761571 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -31.732 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -334.700410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.700410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.700410 (E_RNA) where: Base-Base interactions energy: -168.838 where: short stacking energy: -102.788 Base-Backbone interact. energy: -1.253 local terms energy: -164.608780 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -17.036 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -221.839382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.839382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.839382 (E_RNA) where: Base-Base interactions energy: -85.310 where: short stacking energy: -73.658 Base-Backbone interact. energy: 0.264 local terms energy: -136.793522 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: 0.899 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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -204.669113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.669113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.669113 (E_RNA) where: Base-Base interactions energy: -85.129 where: short stacking energy: -61.222 Base-Backbone interact. energy: -1.132 local terms energy: -118.408815 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: 4.793 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: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -797.597524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.597524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.597524 (E_RNA) where: Base-Base interactions energy: -551.175 where: short stacking energy: -230.746 Base-Backbone interact. energy: -0.944 local terms energy: -245.478867 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -69.121 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -735.672181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.672181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.672181 (E_RNA) where: Base-Base interactions energy: -510.812 where: short stacking energy: -236.605 Base-Backbone interact. energy: 0.301 local terms energy: -225.160490 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -61.655 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -695.167415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.167415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.167415 (E_RNA) where: Base-Base interactions energy: -478.439 where: short stacking energy: -228.658 Base-Backbone interact. energy: -0.632 local terms energy: -216.096268 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -56.380 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -612.623626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.623626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623626 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -184.274 Base-Backbone interact. energy: -1.827 local terms energy: -210.011710 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -50.586 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -605.315269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.315269 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -184.185 Base-Backbone interact. energy: -1.234 local terms energy: -212.764031 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -55.195 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: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -534.043921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.043921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043921 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.513 local terms energy: -185.079725 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -39.789 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: 66 Temperature: 1.200000 Total energy: -429.384914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.384914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.384914 (E_RNA) where: Base-Base interactions energy: -272.845 where: short stacking energy: -122.801 Base-Backbone interact. energy: -1.051 local terms energy: -155.489506 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -19.797 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -317.407725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.407725 (E_RNA) where: Base-Base interactions energy: -160.824 where: short stacking energy: -83.966 Base-Backbone interact. energy: -1.546 local terms energy: -155.037692 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -8.460 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -230.039166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.039166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.039166 (E_RNA) where: Base-Base interactions energy: -113.108 where: short stacking energy: -77.103 Base-Backbone interact. energy: 1.200 local terms energy: -118.130891 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.348 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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -201.607878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.607878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.607878 (E_RNA) where: Base-Base interactions energy: -88.376 where: short stacking energy: -63.936 Base-Backbone interact. energy: 1.162 local terms energy: -114.393543 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: 3.550 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -785.930111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.930111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.930111 (E_RNA) where: Base-Base interactions energy: -538.109 where: short stacking energy: -224.303 Base-Backbone interact. energy: -0.780 local terms energy: -247.040649 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -68.681 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -706.425034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.425034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.425034 (E_RNA) where: Base-Base interactions energy: -461.444 where: short stacking energy: -212.524 Base-Backbone interact. energy: -1.014 local terms energy: -243.966826 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -64.490 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: 67 Temperature: 1.000000 Total energy: -724.271968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.271968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.271968 (E_RNA) where: Base-Base interactions energy: -500.473 where: short stacking energy: -208.964 Base-Backbone interact. energy: -2.135 local terms energy: -221.664144 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -58.855 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: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -595.105019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.105019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.105019 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -188.672 Base-Backbone interact. energy: -0.586 local terms energy: -210.111322 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -51.550 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -585.606581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606581 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -182.664 Base-Backbone interact. energy: -1.843 local terms energy: -201.622858 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -46.692 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -571.057421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057421 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -187.906 Base-Backbone interact. energy: -0.914 local terms energy: -186.333929 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.301 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -436.290997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.290997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.290997 (E_RNA) where: Base-Base interactions energy: -287.101 where: short stacking energy: -115.220 Base-Backbone interact. energy: -1.252 local terms energy: -147.938000 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -13.839 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -438.638390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.638390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.638390 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.572 local terms energy: -176.626899 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -21.971 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -228.056567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.056567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.056567 (E_RNA) where: Base-Base interactions energy: -99.859 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.603 local terms energy: -127.593841 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -0.221 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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -205.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.064908 (E_RNA) where: Base-Base interactions energy: -102.160 where: short stacking energy: -76.528 Base-Backbone interact. energy: -1.282 local terms energy: -101.622679 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: 6.982 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -784.079000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.079000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.079000 (E_RNA) where: Base-Base interactions energy: -548.254 where: short stacking energy: -227.189 Base-Backbone interact. energy: -0.262 local terms energy: -235.563016 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -69.351 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: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -714.892532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.892532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.892532 (E_RNA) where: Base-Base interactions energy: -474.391 where: short stacking energy: -217.338 Base-Backbone interact. energy: -0.790 local terms energy: -239.711799 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -68.777 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -714.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.161414 (E_RNA) where: Base-Base interactions energy: -486.669 where: short stacking energy: -194.424 Base-Backbone interact. energy: -2.374 local terms energy: -225.118721 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -55.936 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -600.408172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.408172 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -182.520 Base-Backbone interact. energy: -1.071 local terms energy: -188.104167 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.000 (S_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: 68 Temperature: 1.100000 Total energy: -584.886790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886790 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.440 local terms energy: -202.551822 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -49.967 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -545.684600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.684600 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -174.484 Base-Backbone interact. energy: -1.974 local terms energy: -187.113105 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -42.429 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: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -493.318370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.318370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.318370 (E_RNA) where: Base-Base interactions energy: -314.223 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.458 local terms energy: -178.637431 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -33.658 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: 68 Temperature: 1.250000 Total energy: -434.464445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.464445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.464445 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.668 local terms energy: -173.381232 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -34.920 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: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -237.952959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.952959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.952959 (E_RNA) where: Base-Base interactions energy: -100.041 where: short stacking energy: -69.331 Base-Backbone interact. energy: -0.812 local terms energy: -137.099294 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -0.995 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -208.056104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.056104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.056104 (E_RNA) where: Base-Base interactions energy: -92.453 where: short stacking energy: -74.605 Base-Backbone interact. energy: 0.325 local terms energy: -115.927792 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: 9.096 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: 69 Temperature: 0.900000 Total energy: -798.580000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.580000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.580000 (E_RNA) where: Base-Base interactions energy: -546.722 where: short stacking energy: -232.545 Base-Backbone interact. energy: -2.253 local terms energy: -249.605026 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -67.884 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -713.495948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.495948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.495948 (E_RNA) where: Base-Base interactions energy: -463.047 where: short stacking energy: -221.113 Base-Backbone interact. energy: -0.964 local terms energy: -249.485856 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -64.933 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -711.057020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.057020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.057020 (E_RNA) where: Base-Base interactions energy: -496.142 where: short stacking energy: -209.717 Base-Backbone interact. energy: -1.950 local terms energy: -212.964949 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -29.568 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -614.267419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.267419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267419 (E_RNA) where: Base-Base interactions energy: -402.189 where: short stacking energy: -178.832 Base-Backbone interact. energy: 0.099 local terms energy: -212.177746 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.100 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -568.698386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698386 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -181.617 Base-Backbone interact. energy: -0.743 local terms energy: -203.331128 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -45.990 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -543.203647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.203647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.203647 (E_RNA) where: Base-Base interactions energy: -361.467 where: short stacking energy: -174.768 Base-Backbone interact. energy: 6.133 local terms energy: -187.869176 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -40.819 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -482.932837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.932837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.932837 (E_RNA) where: Base-Base interactions energy: -288.924 where: short stacking energy: -130.891 Base-Backbone interact. energy: -2.617 local terms energy: -191.392075 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -33.392 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -401.292445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.292445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.292445 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -122.169 Base-Backbone interact. energy: 0.404 local terms energy: -138.011981 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -12.505 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -234.070518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.070518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.070518 (E_RNA) where: Base-Base interactions energy: -119.644 where: short stacking energy: -64.571 Base-Backbone interact. energy: -0.521 local terms energy: -113.905688 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: 6.977 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: 69 Temperature: 1.350000 Total energy: -193.209473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.209473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.209473 (E_RNA) where: Base-Base interactions energy: -67.366 where: short stacking energy: -64.294 Base-Backbone interact. energy: 1.212 local terms energy: -127.055716 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: 1.858 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -793.730231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.730231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.730231 (E_RNA) where: Base-Base interactions energy: -556.217 where: short stacking energy: -240.396 Base-Backbone interact. energy: 0.931 local terms energy: -238.443679 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -62.101 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -705.816129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.816129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.816129 (E_RNA) where: Base-Base interactions energy: -466.853 where: short stacking energy: -215.624 Base-Backbone interact. energy: -1.479 local terms energy: -237.483975 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -56.542 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: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -745.073381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.073381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.073381 (E_RNA) where: Base-Base interactions energy: -515.786 where: short stacking energy: -196.986 Base-Backbone interact. energy: -1.311 local terms energy: -227.975706 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -53.165 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -593.553673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.553673 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -159.894 Base-Backbone interact. energy: 0.147 local terms energy: -183.971248 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -35.762 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -538.090247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.090247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090247 (E_RNA) where: Base-Base interactions energy: -330.862 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.931 local terms energy: -206.296824 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -44.543 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -502.794438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.794438 (E_RNA) where: Base-Base interactions energy: -322.970 where: short stacking energy: -150.125 Base-Backbone interact. energy: 0.824 local terms energy: -180.648048 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -34.212 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -503.512907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.512907 (E_RNA) where: Base-Base interactions energy: -327.058 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.086 local terms energy: -176.369248 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -37.830 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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -385.928637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.928637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.928637 (E_RNA) where: Base-Base interactions energy: -242.517 where: short stacking energy: -111.157 Base-Backbone interact. energy: 0.689 local terms energy: -144.101368 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -17.098 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -229.102498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.102498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.102498 (E_RNA) where: Base-Base interactions energy: -105.588 where: short stacking energy: -70.252 Base-Backbone interact. energy: -1.095 local terms energy: -122.419758 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -4.257 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -235.414909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.414909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.414909 (E_RNA) where: Base-Base interactions energy: -112.097 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.672 local terms energy: -122.646465 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: 3.346 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -795.511952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.511952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.511952 (E_RNA) where: Base-Base interactions energy: -540.742 where: short stacking energy: -217.737 Base-Backbone interact. energy: -1.297 local terms energy: -253.473272 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -69.555 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -750.859747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.859747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.859747 (E_RNA) where: Base-Base interactions energy: -516.372 where: short stacking energy: -219.836 Base-Backbone interact. energy: -2.021 local terms energy: -232.466436 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -60.922 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -707.224723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.224723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.224723 (E_RNA) where: Base-Base interactions energy: -482.047 where: short stacking energy: -213.196 Base-Backbone interact. energy: -1.897 local terms energy: -223.281069 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -58.636 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -559.207331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207331 (E_RNA) where: Base-Base interactions energy: -372.427 where: short stacking energy: -165.372 Base-Backbone interact. energy: -1.296 local terms energy: -185.484085 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -36.813 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -535.812579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.812579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812579 (E_RNA) where: Base-Base interactions energy: -339.677 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.507 local terms energy: -195.629015 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -45.046 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -529.470014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.470014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.470014 (E_RNA) where: Base-Base interactions energy: -333.429 where: short stacking energy: -149.472 Base-Backbone interact. energy: 0.089 local terms energy: -196.130135 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -35.689 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -477.166197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.166197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.166197 (E_RNA) where: Base-Base interactions energy: -304.635 where: short stacking energy: -124.731 Base-Backbone interact. energy: 1.064 local terms energy: -173.594766 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -23.381 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: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -374.475200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.475200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.475200 (E_RNA) where: Base-Base interactions energy: -204.604 where: short stacking energy: -103.328 Base-Backbone interact. energy: -0.970 local terms energy: -168.901444 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -18.986 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -240.254064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.254064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.254064 (E_RNA) where: Base-Base interactions energy: -93.716 where: short stacking energy: -70.636 Base-Backbone interact. energy: 3.144 local terms energy: -149.682239 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -1.801 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -201.638478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.638478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.638478 (E_RNA) where: Base-Base interactions energy: -78.901 where: short stacking energy: -54.261 Base-Backbone interact. energy: 1.148 local terms energy: -123.886300 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: 6.655 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -791.790259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.790259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.790259 (E_RNA) where: Base-Base interactions energy: -547.130 where: short stacking energy: -223.848 Base-Backbone interact. energy: -2.896 local terms energy: -241.764245 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -69.198 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: 72 Temperature: 0.950000 Total energy: -748.501178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.501178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.501178 (E_RNA) where: Base-Base interactions energy: -533.425 where: short stacking energy: -229.562 Base-Backbone interact. energy: 1.258 local terms energy: -216.334310 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -57.831 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -693.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.383062 (E_RNA) where: Base-Base interactions energy: -461.858 where: short stacking energy: -215.739 Base-Backbone interact. energy: -1.329 local terms energy: -230.196401 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -60.857 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -556.674952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674952 (E_RNA) where: Base-Base interactions energy: -342.668 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.688 local terms energy: -213.319005 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -38.712 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -570.360937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360937 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -194.455 Base-Backbone interact. energy: -0.069 local terms energy: -188.994172 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -54.981 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -488.103439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.103439 (E_RNA) where: Base-Base interactions energy: -316.395 where: short stacking energy: -141.976 Base-Backbone interact. energy: 1.352 local terms energy: -173.060514 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -25.985 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -434.192887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.192887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.192887 (E_RNA) where: Base-Base interactions energy: -275.844 where: short stacking energy: -128.372 Base-Backbone interact. energy: -0.384 local terms energy: -157.964685 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -18.730 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: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -427.549270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.549270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.549270 (E_RNA) where: Base-Base interactions energy: -255.832 where: short stacking energy: -120.158 Base-Backbone interact. energy: -2.387 local terms energy: -169.329609 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -19.936 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -232.449511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.449511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.449511 (E_RNA) where: Base-Base interactions energy: -107.563 where: short stacking energy: -63.352 Base-Backbone interact. energy: 5.493 local terms energy: -130.379496 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: 2.536 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: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -205.861361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.861361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.861361 (E_RNA) where: Base-Base interactions energy: -71.944 where: short stacking energy: -66.317 Base-Backbone interact. energy: -0.223 local terms energy: -133.694453 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -0.817 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -796.138704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.138704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.138704 (E_RNA) where: Base-Base interactions energy: -554.433 where: short stacking energy: -238.040 Base-Backbone interact. energy: -2.294 local terms energy: -239.411423 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -75.194 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -762.022633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.022633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.022633 (E_RNA) where: Base-Base interactions energy: -515.672 where: short stacking energy: -236.705 Base-Backbone interact. energy: -2.862 local terms energy: -243.488710 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -62.598 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: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -708.076778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.076778 (E_RNA) where: Base-Base interactions energy: -476.239 where: short stacking energy: -218.860 Base-Backbone interact. energy: -1.568 local terms energy: -230.269814 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -64.923 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -598.484929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484929 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -183.822 Base-Backbone interact. energy: -1.211 local terms energy: -212.061526 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -59.116 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -589.154768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.154768 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.704 local terms energy: -194.429809 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -42.760 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -517.174930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.174930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.174930 (E_RNA) where: Base-Base interactions energy: -331.170 where: short stacking energy: -160.504 Base-Backbone interact. energy: 1.171 local terms energy: -187.176682 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -36.177 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -448.384583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.384583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.384583 (E_RNA) where: Base-Base interactions energy: -296.580 where: short stacking energy: -129.463 Base-Backbone interact. energy: 1.467 local terms energy: -153.271212 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -17.589 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -436.994348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.994348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.994348 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -124.927 Base-Backbone interact. energy: -1.354 local terms energy: -165.876595 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -13.992 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -241.439644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.439644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.439644 (E_RNA) where: Base-Base interactions energy: -88.524 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.303 local terms energy: -152.612697 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -12.112 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -201.329877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.329877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.329877 (E_RNA) where: Base-Base interactions energy: -75.068 where: short stacking energy: -52.756 Base-Backbone interact. energy: -1.102 local terms energy: -125.159930 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: 3.119 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -794.329456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.329456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.329456 (E_RNA) where: Base-Base interactions energy: -547.497 where: short stacking energy: -239.101 Base-Backbone interact. energy: -0.299 local terms energy: -246.532896 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -70.998 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -735.153362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.153362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.153362 (E_RNA) where: Base-Base interactions energy: -504.037 where: short stacking energy: -223.016 Base-Backbone interact. energy: -1.518 local terms energy: -229.598967 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -64.430 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: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -702.277861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.277861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.277861 (E_RNA) where: Base-Base interactions energy: -467.963 where: short stacking energy: -211.716 Base-Backbone interact. energy: -0.737 local terms energy: -233.577118 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -62.716 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -582.912482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912482 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.634 local terms energy: -209.286003 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -21.157 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -571.347769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347769 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.544 local terms energy: -200.283931 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.450 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -499.277781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.277781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.277781 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -145.044 Base-Backbone interact. energy: 0.764 local terms energy: -182.968215 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -35.495 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -438.981669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.981669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.981669 (E_RNA) where: Base-Base interactions energy: -275.383 where: short stacking energy: -139.409 Base-Backbone interact. energy: -1.907 local terms energy: -161.691739 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -25.228 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: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -422.618650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.618650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.618650 (E_RNA) where: Base-Base interactions energy: -258.637 where: short stacking energy: -133.331 Base-Backbone interact. energy: 1.073 local terms energy: -165.054288 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -25.772 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: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -253.986661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.986661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.986661 (E_RNA) where: Base-Base interactions energy: -121.969 where: short stacking energy: -91.498 Base-Backbone interact. energy: 0.683 local terms energy: -132.700843 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -4.941 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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -224.689173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.689173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.689173 (E_RNA) where: Base-Base interactions energy: -90.269 where: short stacking energy: -55.337 Base-Backbone interact. energy: 1.668 local terms energy: -136.087716 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: 2.429 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -792.991785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.991785 (E_RNA) where: Base-Base interactions energy: -554.831 where: short stacking energy: -236.858 Base-Backbone interact. energy: -1.185 local terms energy: -236.976195 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -69.170 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -751.668406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.668406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.668406 (E_RNA) where: Base-Base interactions energy: -512.634 where: short stacking energy: -226.933 Base-Backbone interact. energy: -0.546 local terms energy: -238.488972 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -65.394 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: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -700.967308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.967308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.967308 (E_RNA) where: Base-Base interactions energy: -463.656 where: short stacking energy: -211.743 Base-Backbone interact. energy: -1.301 local terms energy: -236.009879 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -60.719 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -575.475890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475890 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.537 local terms energy: -193.191381 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.826 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -584.707373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707373 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -182.596 Base-Backbone interact. energy: -0.768 local terms energy: -195.471568 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -53.449 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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -468.731514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.731514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.731514 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.898 local terms energy: -164.703968 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -21.894 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -451.978127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.978127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.978127 (E_RNA) where: Base-Base interactions energy: -288.058 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.984 local terms energy: -162.935920 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -28.525 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -400.384253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.384253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.384253 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -110.003 Base-Backbone interact. energy: -0.025 local terms energy: -158.790885 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -15.493 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -208.111507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.111507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.111507 (E_RNA) where: Base-Base interactions energy: -74.898 where: short stacking energy: -73.268 Base-Backbone interact. energy: -0.614 local terms energy: -132.599205 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -15.546 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: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -203.060364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.060364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.060364 (E_RNA) where: Base-Base interactions energy: -77.151 where: short stacking energy: -69.852 Base-Backbone interact. energy: 0.654 local terms energy: -126.563504 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -1.452 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -787.965762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.965762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.965762 (E_RNA) where: Base-Base interactions energy: -540.001 where: short stacking energy: -226.190 Base-Backbone interact. energy: -1.789 local terms energy: -246.175784 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -66.403 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -750.022013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.022013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.022013 (E_RNA) where: Base-Base interactions energy: -499.973 where: short stacking energy: -222.971 Base-Backbone interact. energy: -0.803 local terms energy: -249.245652 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -64.355 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -719.082411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.082411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.082411 (E_RNA) where: Base-Base interactions energy: -481.047 where: short stacking energy: -217.114 Base-Backbone interact. energy: -0.615 local terms energy: -237.419939 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -66.149 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -606.356794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.356794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.356794 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -188.144 Base-Backbone interact. energy: -0.233 local terms energy: -203.354431 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -51.866 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -589.421913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.421913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421913 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -178.757 Base-Backbone interact. energy: 0.605 local terms energy: -200.843237 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -51.741 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -493.188383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.188383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.188383 (E_RNA) where: Base-Base interactions energy: -315.920 where: short stacking energy: -120.357 Base-Backbone interact. energy: -0.750 local terms energy: -176.518326 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -25.623 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -446.142305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.142305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.142305 (E_RNA) where: Base-Base interactions energy: -272.197 where: short stacking energy: -119.170 Base-Backbone interact. energy: -1.779 local terms energy: -172.166330 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -25.368 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: 76 Temperature: 1.250000 Total energy: -411.825378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.825378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.825378 (E_RNA) where: Base-Base interactions energy: -247.196 where: short stacking energy: -112.846 Base-Backbone interact. energy: -1.432 local terms energy: -163.197311 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -11.741 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -219.118158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.118158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.118158 (E_RNA) where: Base-Base interactions energy: -74.024 where: short stacking energy: -67.001 Base-Backbone interact. energy: 0.829 local terms energy: -145.923081 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -7.408 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -227.105365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.105365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.105365 (E_RNA) where: Base-Base interactions energy: -91.882 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.792 local terms energy: -134.431964 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -6.910 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: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -788.452023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.452023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.452023 (E_RNA) where: Base-Base interactions energy: -540.045 where: short stacking energy: -227.862 Base-Backbone interact. energy: -2.087 local terms energy: -246.320302 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -73.780 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -741.351759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.351759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.351759 (E_RNA) where: Base-Base interactions energy: -500.302 where: short stacking energy: -231.774 Base-Backbone interact. energy: -1.320 local terms energy: -239.729671 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -66.348 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -709.092263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.092263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.092263 (E_RNA) where: Base-Base interactions energy: -467.624 where: short stacking energy: -211.306 Base-Backbone interact. energy: -2.201 local terms energy: -239.266869 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -64.315 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -594.423146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423146 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.370 local terms energy: -211.229183 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -36.845 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -592.724269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724269 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -180.467 Base-Backbone interact. energy: -0.324 local terms energy: -195.146195 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -44.890 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -464.277360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.277360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.277360 (E_RNA) where: Base-Base interactions energy: -281.940 where: short stacking energy: -147.747 Base-Backbone interact. energy: -1.362 local terms energy: -180.975412 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -26.875 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -468.170250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.170250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.170250 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -134.248 Base-Backbone interact. energy: 1.289 local terms energy: -187.996370 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -25.643 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -448.837114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.837114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.837114 (E_RNA) where: Base-Base interactions energy: -274.021 where: short stacking energy: -126.896 Base-Backbone interact. energy: -1.249 local terms energy: -173.567410 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -27.221 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -246.890136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.890136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.890136 (E_RNA) where: Base-Base interactions energy: -131.426 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.419 local terms energy: -115.044921 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -13.380 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -205.955535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.955535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.955535 (E_RNA) where: Base-Base interactions energy: -71.155 where: short stacking energy: -51.265 Base-Backbone interact. energy: -1.505 local terms energy: -133.295626 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: 2.451 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: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -792.904921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.904921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.904921 (E_RNA) where: Base-Base interactions energy: -544.103 where: short stacking energy: -225.727 Base-Backbone interact. energy: -0.922 local terms energy: -247.879711 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -65.607 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -747.052640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.052640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.052640 (E_RNA) where: Base-Base interactions energy: -504.343 where: short stacking energy: -227.908 Base-Backbone interact. energy: -1.876 local terms energy: -240.833133 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -67.389 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -606.375608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.375608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.375608 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -157.470 Base-Backbone interact. energy: -2.060 local terms energy: -211.747761 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.696 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -692.179253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.179253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.179253 (E_RNA) where: Base-Base interactions energy: -460.791 where: short stacking energy: -217.074 Base-Backbone interact. energy: -0.483 local terms energy: -230.905433 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -62.230 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -600.104785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104785 (E_RNA) where: Base-Base interactions energy: -383.256 where: short stacking energy: -164.081 Base-Backbone interact. energy: -1.209 local terms energy: -215.639514 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -46.056 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.045051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.045051 (E_RNA) where: Base-Base interactions energy: -327.523 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.932 local terms energy: -189.589407 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -42.924 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -479.701104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.701104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701104 (E_RNA) where: Base-Base interactions energy: -280.687 where: short stacking energy: -149.845 Base-Backbone interact. energy: -1.160 local terms energy: -197.853966 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.414 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -401.733620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.733620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.733620 (E_RNA) where: Base-Base interactions energy: -245.128 where: short stacking energy: -116.776 Base-Backbone interact. energy: -1.580 local terms energy: -155.025542 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -22.066 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: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -232.883402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.883402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.883402 (E_RNA) where: Base-Base interactions energy: -98.957 where: short stacking energy: -81.105 Base-Backbone interact. energy: -1.602 local terms energy: -132.324588 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -2.960 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: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -222.010427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.010427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.010427 (E_RNA) where: Base-Base interactions energy: -99.034 where: short stacking energy: -74.961 Base-Backbone interact. energy: 0.261 local terms energy: -123.237118 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: 2.641 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: 79 Temperature: 0.900000 Total energy: -794.025432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.025432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.025432 (E_RNA) where: Base-Base interactions energy: -547.763 where: short stacking energy: -229.139 Base-Backbone interact. energy: -1.234 local terms energy: -245.028743 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -65.614 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: 79 Temperature: 0.950000 Total energy: -744.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.061832 (E_RNA) where: Base-Base interactions energy: -517.660 where: short stacking energy: -228.747 Base-Backbone interact. energy: -1.625 local terms energy: -224.777644 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -61.343 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -616.676085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.676085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.676085 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -177.518 Base-Backbone interact. energy: -0.110 local terms energy: -209.563976 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -46.529 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -655.380343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.380343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.380343 (E_RNA) where: Base-Base interactions energy: -446.802 where: short stacking energy: -200.206 Base-Backbone interact. energy: 0.203 local terms energy: -208.780383 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -60.479 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -569.184920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184920 (E_RNA) where: Base-Base interactions energy: -356.245 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.454 local terms energy: -212.486377 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -41.138 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: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -491.568274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.568274 (E_RNA) where: Base-Base interactions energy: -317.708 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.729 local terms energy: -173.131545 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -22.332 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -483.426051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.426051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426051 (E_RNA) where: Base-Base interactions energy: -317.444 where: short stacking energy: -146.239 Base-Backbone interact. energy: -1.204 local terms energy: -164.778023 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_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: 79 Temperature: 1.250000 Total energy: -382.496452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.496452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496452 (E_RNA) where: Base-Base interactions energy: -214.587 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.119 local terms energy: -167.790631 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -31.388 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -222.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.341710 (E_RNA) where: Base-Base interactions energy: -69.847 where: short stacking energy: -68.248 Base-Backbone interact. energy: -0.189 local terms energy: -152.305974 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: 2.108 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: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -223.447205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.447205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.447205 (E_RNA) where: Base-Base interactions energy: -89.069 where: short stacking energy: -78.928 Base-Backbone interact. energy: 1.262 local terms energy: -135.640239 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -10.231 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -789.340028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.340028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.340028 (E_RNA) where: Base-Base interactions energy: -542.131 where: short stacking energy: -232.602 Base-Backbone interact. energy: -1.810 local terms energy: -245.399390 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -69.359 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -747.182685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.182685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.182685 (E_RNA) where: Base-Base interactions energy: -518.439 where: short stacking energy: -210.287 Base-Backbone interact. energy: -2.320 local terms energy: -226.423744 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -60.465 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: 80 Temperature: 1.000000 Total energy: -693.514809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.514809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.514809 (E_RNA) where: Base-Base interactions energy: -449.486 where: short stacking energy: -209.712 Base-Backbone interact. energy: 1.025 local terms energy: -245.054020 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -63.920 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -608.574781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.574781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574781 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -171.155 Base-Backbone interact. energy: -3.545 local terms energy: -204.510632 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -42.818 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -585.243181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243181 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -194.161 Base-Backbone interact. energy: 0.325 local terms energy: -196.629253 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -42.798 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: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -496.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.902263 (E_RNA) where: Base-Base interactions energy: -312.393 where: short stacking energy: -151.877 Base-Backbone interact. energy: -1.575 local terms energy: -182.933625 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -39.787 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -491.599687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.599687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599687 (E_RNA) where: Base-Base interactions energy: -304.345 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.357 local terms energy: -186.897579 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -34.093 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -367.452199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.452199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.452199 (E_RNA) where: Base-Base interactions energy: -201.843 where: short stacking energy: -111.777 Base-Backbone interact. energy: 0.375 local terms energy: -165.984189 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -16.921 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -282.946188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.946188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.946188 (E_RNA) where: Base-Base interactions energy: -146.115 where: short stacking energy: -82.776 Base-Backbone interact. energy: -0.670 local terms energy: -136.160637 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -13.710 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: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -206.701905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.701905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.701905 (E_RNA) where: Base-Base interactions energy: -71.689 where: short stacking energy: -51.292 Base-Backbone interact. energy: 0.819 local terms energy: -135.832176 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: 2.888 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: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -810.571628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.571628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.571628 (E_RNA) where: Base-Base interactions energy: -559.136 where: short stacking energy: -231.576 Base-Backbone interact. energy: -2.286 local terms energy: -249.149048 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -763.556890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.556890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.556890 (E_RNA) where: Base-Base interactions energy: -529.965 where: short stacking energy: -229.449 Base-Backbone interact. energy: -0.290 local terms energy: -233.301774 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -61.237 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: 81 Temperature: 1.000000 Total energy: -684.804681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.804681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.804681 (E_RNA) where: Base-Base interactions energy: -456.018 where: short stacking energy: -211.975 Base-Backbone interact. energy: -0.115 local terms energy: -228.671280 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -63.268 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: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -617.845038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.845038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.845038 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -195.014 Base-Backbone interact. energy: 0.872 local terms energy: -217.755947 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -60.188 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -567.686747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686747 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -168.071 Base-Backbone interact. energy: 4.101 local terms energy: -178.428268 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -37.541 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -524.075796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075796 (E_RNA) where: Base-Base interactions energy: -336.256 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.131 local terms energy: -187.689029 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -40.547 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -459.886944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.886944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.886944 (E_RNA) where: Base-Base interactions energy: -284.524 where: short stacking energy: -129.522 Base-Backbone interact. energy: -1.549 local terms energy: -173.813739 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -28.461 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -341.135559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.135559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.135559 (E_RNA) where: Base-Base interactions energy: -194.493 where: short stacking energy: -85.350 Base-Backbone interact. energy: -1.477 local terms energy: -145.165811 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -33.822 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -267.991284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.991284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.991284 (E_RNA) where: Base-Base interactions energy: -128.876 where: short stacking energy: -79.847 Base-Backbone interact. energy: 0.181 local terms energy: -139.296318 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: 3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -221.974651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.974651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.974651 (E_RNA) where: Base-Base interactions energy: -95.352 where: short stacking energy: -73.135 Base-Backbone interact. energy: -0.262 local terms energy: -126.360534 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -8.454 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -768.536984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.536984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.536984 (E_RNA) where: Base-Base interactions energy: -533.182 where: short stacking energy: -219.413 Base-Backbone interact. energy: 0.299 local terms energy: -235.653304 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -59.443 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -769.288924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.288924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.288924 (E_RNA) where: Base-Base interactions energy: -534.626 where: short stacking energy: -239.673 Base-Backbone interact. energy: -0.803 local terms energy: -233.859640 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -70.549 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -682.075158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.075158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.075158 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -212.590 Base-Backbone interact. energy: -1.881 local terms energy: -230.173310 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -53.173 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -572.393593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.393593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393593 (E_RNA) where: Base-Base interactions energy: -369.112 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.358 local terms energy: -202.923387 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -35.845 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -547.769995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.769995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769995 (E_RNA) where: Base-Base interactions energy: -364.085 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.793 local terms energy: -182.892774 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -31.489 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -530.454015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.454015 (E_RNA) where: Base-Base interactions energy: -345.560 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.019 local terms energy: -184.875243 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -38.852 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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -516.856244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.856244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.856244 (E_RNA) where: Base-Base interactions energy: -330.069 where: short stacking energy: -167.390 Base-Backbone interact. energy: -1.456 local terms energy: -185.331037 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -41.548 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -364.571424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.571424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.571424 (E_RNA) where: Base-Base interactions energy: -218.268 where: short stacking energy: -95.105 Base-Backbone interact. energy: 3.090 local terms energy: -149.392815 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -12.492 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -261.263707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.263707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.263707 (E_RNA) where: Base-Base interactions energy: -128.674 where: short stacking energy: -65.431 Base-Backbone interact. energy: -1.240 local terms energy: -131.349504 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: 6.304 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: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -208.551314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.551314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.551314 (E_RNA) where: Base-Base interactions energy: -81.674 where: short stacking energy: -69.488 Base-Backbone interact. energy: 1.432 local terms energy: -128.309676 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -6.573 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: 83 Temperature: 0.900000 Total energy: -768.889998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.889998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.889998 (E_RNA) where: Base-Base interactions energy: -531.254 where: short stacking energy: -223.515 Base-Backbone interact. energy: -1.820 local terms energy: -235.815912 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -60.951 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: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -707.743107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.743107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.743107 (E_RNA) where: Base-Base interactions energy: -473.447 where: short stacking energy: -227.330 Base-Backbone interact. energy: 0.105 local terms energy: -234.401163 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -59.617 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -779.531243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.531243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.531243 (E_RNA) where: Base-Base interactions energy: -535.835 where: short stacking energy: -231.925 Base-Backbone interact. energy: -2.992 local terms energy: -240.703869 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -73.288 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -599.138626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138626 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -181.220 Base-Backbone interact. energy: -0.479 local terms energy: -201.038076 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -42.944 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -552.196395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196395 (E_RNA) where: Base-Base interactions energy: -357.843 where: short stacking energy: -160.039 Base-Backbone interact. energy: -1.396 local terms energy: -192.956966 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.174 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -526.469654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.469654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469654 (E_RNA) where: Base-Base interactions energy: -350.530 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.523 local terms energy: -175.417320 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -37.966 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -534.034630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.034630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.034630 (E_RNA) where: Base-Base interactions energy: -342.172 where: short stacking energy: -165.836 Base-Backbone interact. energy: 3.702 local terms energy: -195.564675 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -41.421 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -296.301507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.301507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.301507 (E_RNA) where: Base-Base interactions energy: -154.394 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.264 local terms energy: -141.643510 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -11.133 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -260.553323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.553323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.553323 (E_RNA) where: Base-Base interactions energy: -123.164 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.022 local terms energy: -137.367814 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.158 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -209.012950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.012950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.012950 (E_RNA) where: Base-Base interactions energy: -84.372 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.835 local terms energy: -123.806236 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -6.468 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -763.386815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.386815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.386815 (E_RNA) where: Base-Base interactions energy: -529.274 where: short stacking energy: -222.993 Base-Backbone interact. energy: -2.587 local terms energy: -231.526580 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -57.275 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -697.167762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.167762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.167762 (E_RNA) where: Base-Base interactions energy: -476.627 where: short stacking energy: -226.350 Base-Backbone interact. energy: -0.011 local terms energy: -220.529552 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -58.432 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -754.333796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.333796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.333796 (E_RNA) where: Base-Base interactions energy: -514.855 where: short stacking energy: -215.198 Base-Backbone interact. energy: 0.160 local terms energy: -239.638867 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -63.091 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -602.943401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.943401 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.728 local terms energy: -212.456063 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -49.041 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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -560.188490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188490 (E_RNA) where: Base-Base interactions energy: -348.564 where: short stacking energy: -155.811 Base-Backbone interact. energy: -2.740 local terms energy: -208.884834 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -31.519 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -503.809309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.809309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.809309 (E_RNA) where: Base-Base interactions energy: -316.604 where: short stacking energy: -162.659 Base-Backbone interact. energy: 0.350 local terms energy: -187.554783 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -39.246 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -540.809141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.809141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.809141 (E_RNA) where: Base-Base interactions energy: -352.774 where: short stacking energy: -160.343 Base-Backbone interact. energy: -1.476 local terms energy: -186.559581 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -42.397 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: 84 Temperature: 1.250000 Total energy: -300.625127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.625127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.625127 (E_RNA) where: Base-Base interactions energy: -153.456 where: short stacking energy: -100.667 Base-Backbone interact. energy: -1.727 local terms energy: -145.441621 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -6.719 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -248.659976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.659976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.659976 (E_RNA) where: Base-Base interactions energy: -99.424 where: short stacking energy: -68.167 Base-Backbone interact. energy: -0.562 local terms energy: -148.673756 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -7.554 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: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -206.126316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.126316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.126316 (E_RNA) where: Base-Base interactions energy: -74.827 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.420 local terms energy: -130.878534 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -11.639 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -765.191351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.191351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.191351 (E_RNA) where: Base-Base interactions energy: -536.838 where: short stacking energy: -229.635 Base-Backbone interact. energy: 1.252 local terms energy: -229.605947 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -59.597 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -745.528179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.528179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.528179 (E_RNA) where: Base-Base interactions energy: -504.838 where: short stacking energy: -207.893 Base-Backbone interact. energy: -0.969 local terms energy: -239.721021 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -68.402 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -679.410744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.410744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.410744 (E_RNA) where: Base-Base interactions energy: -473.814 where: short stacking energy: -206.822 Base-Backbone interact. energy: -0.219 local terms energy: -205.377969 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -53.246 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -601.502419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.502419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502419 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -169.417 Base-Backbone interact. energy: 1.240 local terms energy: -204.949559 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -44.913 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -636.127623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.127623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.127623 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -200.201 Base-Backbone interact. energy: -0.913 local terms energy: -207.215072 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -56.437 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -554.897087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897087 (E_RNA) where: Base-Base interactions energy: -360.242 where: short stacking energy: -174.067 Base-Backbone interact. energy: -2.546 local terms energy: -192.109363 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -43.755 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -467.449680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.449680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449680 (E_RNA) where: Base-Base interactions energy: -296.013 where: short stacking energy: -132.359 Base-Backbone interact. energy: -1.061 local terms energy: -170.375530 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -30.611 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -285.747649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.747649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.747649 (E_RNA) where: Base-Base interactions energy: -135.610 where: short stacking energy: -91.111 Base-Backbone interact. energy: 3.021 local terms energy: -153.158721 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -4.123 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -233.560518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.560518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.560518 (E_RNA) where: Base-Base interactions energy: -87.219 where: short stacking energy: -67.655 Base-Backbone interact. energy: -0.299 local terms energy: -146.042378 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -0.633 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: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -199.342461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.342461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.342461 (E_RNA) where: Base-Base interactions energy: -67.669 where: short stacking energy: -57.524 Base-Backbone interact. energy: 0.443 local terms energy: -132.116582 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -4.300 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: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -773.908024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.908024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.908024 (E_RNA) where: Base-Base interactions energy: -530.592 where: short stacking energy: -223.926 Base-Backbone interact. energy: -3.730 local terms energy: -239.586709 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -64.679 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: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -759.947971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.947971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.947971 (E_RNA) where: Base-Base interactions energy: -518.335 where: short stacking energy: -220.637 Base-Backbone interact. energy: -1.898 local terms energy: -239.714396 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -69.557 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -684.857732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.857732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.857732 (E_RNA) where: Base-Base interactions energy: -450.586 where: short stacking energy: -226.920 Base-Backbone interact. energy: -0.190 local terms energy: -234.082161 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -72.332 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -606.781748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.781748 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -183.156 Base-Backbone interact. energy: -1.278 local terms energy: -214.342439 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -47.012 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -619.635221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.635221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635221 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -180.375 Base-Backbone interact. energy: -3.528 local terms energy: -212.670812 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -53.793 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -563.081643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081643 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.950 local terms energy: -171.766747 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -41.202 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -464.168596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.168596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.168596 (E_RNA) where: Base-Base interactions energy: -294.811 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.602 local terms energy: -168.755395 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -28.274 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -303.171840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.171840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.171840 (E_RNA) where: Base-Base interactions energy: -156.317 where: short stacking energy: -73.328 Base-Backbone interact. energy: -1.423 local terms energy: -145.431254 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -4.687 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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -245.866364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.866364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.866364 (E_RNA) where: Base-Base interactions energy: -110.880 where: short stacking energy: -71.591 Base-Backbone interact. energy: 1.024 local terms energy: -136.010309 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -5.002 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: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -197.292080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.292080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.292080 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.561 local terms energy: -123.121569 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: 7.569 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -760.011073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.011073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.011073 (E_RNA) where: Base-Base interactions energy: -523.319 where: short stacking energy: -214.996 Base-Backbone interact. energy: -2.023 local terms energy: -234.668972 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -58.379 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -762.331194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.331194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.331194 (E_RNA) where: Base-Base interactions energy: -515.120 where: short stacking energy: -221.323 Base-Backbone interact. energy: 1.036 local terms energy: -248.247618 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -36.985 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -696.082418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.082418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.082418 (E_RNA) where: Base-Base interactions energy: -459.860 where: short stacking energy: -241.870 Base-Backbone interact. energy: -1.781 local terms energy: -234.442028 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -69.985 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -634.852491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.852491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.852491 (E_RNA) where: Base-Base interactions energy: -416.158 where: short stacking energy: -198.555 Base-Backbone interact. energy: -0.474 local terms energy: -218.219849 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -53.437 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -585.688054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.688054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.688054 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -158.161 Base-Backbone interact. energy: -2.046 local terms energy: -186.777153 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -37.499 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -581.056515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.056515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056515 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.541 local terms energy: -210.070207 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -33.000 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -465.133392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.133392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.133392 (E_RNA) where: Base-Base interactions energy: -294.442 where: short stacking energy: -125.508 Base-Backbone interact. energy: -2.656 local terms energy: -168.035069 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -29.717 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -309.433102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.433102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.433102 (E_RNA) where: Base-Base interactions energy: -172.423 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.790 local terms energy: -136.219416 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: 2.178 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -243.580051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.580051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.580051 (E_RNA) where: Base-Base interactions energy: -110.611 where: short stacking energy: -74.530 Base-Backbone interact. energy: -1.088 local terms energy: -131.880660 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -19.391 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: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -212.796199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.796199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.796199 (E_RNA) where: Base-Base interactions energy: -76.418 where: short stacking energy: -67.006 Base-Backbone interact. energy: 0.356 local terms energy: -136.734285 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -8.006 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -751.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.382303 (E_RNA) where: Base-Base interactions energy: -520.321 where: short stacking energy: -208.467 Base-Backbone interact. energy: -2.065 local terms energy: -228.996489 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -57.672 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: 88 Temperature: 0.950000 Total energy: -753.178501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.178501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.178501 (E_RNA) where: Base-Base interactions energy: -519.014 where: short stacking energy: -237.163 Base-Backbone interact. energy: 0.785 local terms energy: -234.949752 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -63.784 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -695.083130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.083130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.083130 (E_RNA) where: Base-Base interactions energy: -457.564 where: short stacking energy: -225.107 Base-Backbone interact. energy: -0.147 local terms energy: -237.372407 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -63.770 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: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -632.735782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.735782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.735782 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -185.473 Base-Backbone interact. energy: -0.644 local terms energy: -217.422484 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -51.447 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -603.326186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326186 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -191.105 Base-Backbone interact. energy: -1.407 local terms energy: -221.570262 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -56.788 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: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -559.284119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.284119 (E_RNA) where: Base-Base interactions energy: -360.334 where: short stacking energy: -163.023 Base-Backbone interact. energy: 1.381 local terms energy: -200.330828 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -41.965 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -445.044560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.044560 (E_RNA) where: Base-Base interactions energy: -263.235 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.274 local terms energy: -181.535060 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -20.839 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -283.925970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.925970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.925970 (E_RNA) where: Base-Base interactions energy: -143.201 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.857 local terms energy: -139.868513 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -1.572 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -259.541067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.541067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.541067 (E_RNA) where: Base-Base interactions energy: -107.141 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.682 local terms energy: -151.717305 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: 2.050 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -229.637740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.637740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.637740 (E_RNA) where: Base-Base interactions energy: -89.317 where: short stacking energy: -68.167 Base-Backbone interact. energy: -2.006 local terms energy: -138.314444 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: 0.702 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -766.392727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.392727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.392727 (E_RNA) where: Base-Base interactions energy: -536.544 where: short stacking energy: -222.236 Base-Backbone interact. energy: -1.588 local terms energy: -228.260442 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -61.828 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -748.583870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.583870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.583870 (E_RNA) where: Base-Base interactions energy: -517.045 where: short stacking energy: -220.607 Base-Backbone interact. energy: -1.913 local terms energy: -229.625326 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -59.558 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: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -696.071209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.071209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.071209 (E_RNA) where: Base-Base interactions energy: -469.375 where: short stacking energy: -234.061 Base-Backbone interact. energy: -0.718 local terms energy: -225.978290 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -65.283 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -641.995340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.995340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.995340 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -194.172 Base-Backbone interact. energy: -1.730 local terms energy: -222.150565 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -56.355 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -674.118801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.118801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.118801 (E_RNA) where: Base-Base interactions energy: -444.218 where: short stacking energy: -209.881 Base-Backbone interact. energy: 0.743 local terms energy: -230.643908 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -63.900 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -556.644382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644382 (E_RNA) where: Base-Base interactions energy: -349.332 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.513 local terms energy: -206.799175 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -44.553 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -486.717725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.717725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.717725 (E_RNA) where: Base-Base interactions energy: -302.550 where: short stacking energy: -139.771 Base-Backbone interact. energy: 0.354 local terms energy: -184.521508 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -33.095 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: 89 Temperature: 1.250000 Total energy: -291.062568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.062568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.062568 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -93.936 Base-Backbone interact. energy: -0.049 local terms energy: -146.905109 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -7.531 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -268.529683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.529683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.529683 (E_RNA) where: Base-Base interactions energy: -136.293 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.944 local terms energy: -131.292412 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: 4.581 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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -194.662674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.662674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.662674 (E_RNA) where: Base-Base interactions energy: -93.934 where: short stacking energy: -41.093 Base-Backbone interact. energy: 0.008 local terms energy: -100.736431 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: 11.264 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: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -774.032524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.032524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.032524 (E_RNA) where: Base-Base interactions energy: -518.480 where: short stacking energy: -224.192 Base-Backbone interact. energy: -1.566 local terms energy: -253.985902 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -70.003 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -763.593237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.593237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.593237 (E_RNA) where: Base-Base interactions energy: -514.005 where: short stacking energy: -228.352 Base-Backbone interact. energy: -0.323 local terms energy: -249.265235 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -35.403 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -697.768350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.768350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.768350 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -220.190 Base-Backbone interact. energy: 1.225 local terms energy: -246.056563 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -33.644 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -627.673504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.673504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.673504 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -196.215 Base-Backbone interact. energy: -0.212 local terms energy: -200.518010 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -50.262 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -657.233360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.233360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.233360 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -198.776 Base-Backbone interact. energy: -1.311 local terms energy: -216.903947 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -57.390 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -547.754051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.754051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.754051 (E_RNA) where: Base-Base interactions energy: -353.894 where: short stacking energy: -152.192 Base-Backbone interact. energy: -2.041 local terms energy: -191.818836 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -36.384 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -508.809237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.809237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.809237 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -137.258 Base-Backbone interact. energy: 2.881 local terms energy: -175.945905 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -36.988 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -307.307533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.307533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.307533 (E_RNA) where: Base-Base interactions energy: -145.668 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.877 local terms energy: -160.762615 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -27.676 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -200.236117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.236117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.236117 (E_RNA) where: Base-Base interactions energy: -80.784 where: short stacking energy: -74.429 Base-Backbone interact. energy: 3.974 local terms energy: -123.426301 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: 1.153 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -208.768930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.768930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.768930 (E_RNA) where: Base-Base interactions energy: -72.549 where: short stacking energy: -59.783 Base-Backbone interact. energy: -1.834 local terms energy: -134.386275 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: 4.973 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -784.213135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.213135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.213135 (E_RNA) where: Base-Base interactions energy: -538.979 where: short stacking energy: -239.201 Base-Backbone interact. energy: -0.465 local terms energy: -244.769098 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -31.254 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: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -714.022194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.022194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.022194 (E_RNA) where: Base-Base interactions energy: -490.412 where: short stacking energy: -237.369 Base-Backbone interact. energy: -0.361 local terms energy: -223.248901 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -67.707 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -730.936435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.936435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.936435 (E_RNA) where: Base-Base interactions energy: -501.416 where: short stacking energy: -203.919 Base-Backbone interact. energy: -0.924 local terms energy: -228.596362 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -53.602 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: 91 Temperature: 1.050000 Total energy: -611.237213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.237213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.237213 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -184.198 Base-Backbone interact. energy: 2.179 local terms energy: -209.773457 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -53.632 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -612.908408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.908408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908408 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -186.901 Base-Backbone interact. energy: -0.595 local terms energy: -209.326737 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -51.728 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -535.969616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969616 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -167.051 Base-Backbone interact. energy: -1.735 local terms energy: -181.267992 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -43.272 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: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -504.173586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.173586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.173586 (E_RNA) where: Base-Base interactions energy: -305.481 where: short stacking energy: -133.473 Base-Backbone interact. energy: -0.605 local terms energy: -198.087560 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -38.844 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -295.280266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.280266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.280266 (E_RNA) where: Base-Base interactions energy: -132.203 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.097 local terms energy: -162.980961 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -9.398 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -219.834305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.834305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.834305 (E_RNA) where: Base-Base interactions energy: -80.872 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.292 local terms energy: -138.670453 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 1.350000 Total energy: -211.724168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.724168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.724168 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -43.488 Base-Backbone interact. energy: -1.467 local terms energy: -129.906974 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: 11.827 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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -785.784941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.784941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.784941 (E_RNA) where: Base-Base interactions energy: -531.835 where: short stacking energy: -229.175 Base-Backbone interact. energy: -0.815 local terms energy: -253.134901 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -67.420 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: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -700.158633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.158633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.158633 (E_RNA) where: Base-Base interactions energy: -459.084 where: short stacking energy: -230.551 Base-Backbone interact. energy: -0.611 local terms energy: -240.463687 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -62.198 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -693.122003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.122003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.122003 (E_RNA) where: Base-Base interactions energy: -468.922 where: short stacking energy: -196.502 Base-Backbone interact. energy: 1.023 local terms energy: -225.223450 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -52.324 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: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -627.085380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.085380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.085380 (E_RNA) where: Base-Base interactions energy: -418.930 where: short stacking energy: -181.551 Base-Backbone interact. energy: -2.314 local terms energy: -205.841197 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -53.691 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -634.507933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.507933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.507933 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -202.325 Base-Backbone interact. energy: -1.004 local terms energy: -204.103638 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -52.994 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -519.864733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.864733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.864733 (E_RNA) where: Base-Base interactions energy: -328.952 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.413 local terms energy: -190.499613 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -31.968 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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -464.254358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.254358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.254358 (E_RNA) where: Base-Base interactions energy: -284.597 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.568 local terms energy: -179.089220 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -31.359 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -308.056961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.056961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.056961 (E_RNA) where: Base-Base interactions energy: -161.056 where: short stacking energy: -92.462 Base-Backbone interact. energy: 1.752 local terms energy: -148.752998 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -15.996 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: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -274.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.257742 (E_RNA) where: Base-Base interactions energy: -124.353 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.144 local terms energy: -149.760524 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -5.216 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -196.481388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.481388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.481388 (E_RNA) where: Base-Base interactions energy: -57.773 where: short stacking energy: -45.030 Base-Backbone interact. energy: 1.312 local terms energy: -140.020039 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -27.916 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -772.323281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.323281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.323281 (E_RNA) where: Base-Base interactions energy: -543.868 where: short stacking energy: -231.356 Base-Backbone interact. energy: 0.092 local terms energy: -228.546893 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -63.855 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -720.043852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.043852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.043852 (E_RNA) where: Base-Base interactions energy: -476.315 where: short stacking energy: -234.297 Base-Backbone interact. energy: -0.077 local terms energy: -243.652182 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -69.033 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -677.832246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.832246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.832246 (E_RNA) where: Base-Base interactions energy: -466.123 where: short stacking energy: -209.359 Base-Backbone interact. energy: 2.247 local terms energy: -213.955945 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -36.998 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -626.807821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.807821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.807821 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -202.658 Base-Backbone interact. energy: -0.334 local terms energy: -218.122115 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -52.963 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -620.910658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.910658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.910658 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -184.836 Base-Backbone interact. energy: 1.119 local terms energy: -201.916791 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -53.441 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -540.800268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.800268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.800268 (E_RNA) where: Base-Base interactions energy: -342.094 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.828 local terms energy: -197.878803 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -45.529 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -462.528094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.528094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.528094 (E_RNA) where: Base-Base interactions energy: -281.914 where: short stacking energy: -135.959 Base-Backbone interact. energy: 2.903 local terms energy: -183.517235 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -31.735 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -346.725916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.725916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.725916 (E_RNA) where: Base-Base interactions energy: -171.790 where: short stacking energy: -112.034 Base-Backbone interact. energy: 0.599 local terms energy: -175.534989 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -23.812 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -310.542987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.542987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.542987 (E_RNA) where: Base-Base interactions energy: -173.969 where: short stacking energy: -93.072 Base-Backbone interact. energy: -1.065 local terms energy: -135.509401 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -12.121 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -207.081245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.081245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.081245 (E_RNA) where: Base-Base interactions energy: -82.031 where: short stacking energy: -73.979 Base-Backbone interact. energy: 0.200 local terms energy: -125.250189 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: 0.827 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -723.842739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.842739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.842739 (E_RNA) where: Base-Base interactions energy: -484.804 where: short stacking energy: -247.951 Base-Backbone interact. energy: -0.344 local terms energy: -238.694482 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -69.580 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -754.049871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.049871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.049871 (E_RNA) where: Base-Base interactions energy: -509.595 where: short stacking energy: -217.911 Base-Backbone interact. energy: -2.090 local terms energy: -242.364893 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -69.421 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -713.484489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.484489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.484489 (E_RNA) where: Base-Base interactions energy: -492.210 where: short stacking energy: -211.970 Base-Backbone interact. energy: -1.292 local terms energy: -219.982111 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -31.271 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: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -650.759137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.759137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.759137 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -194.090 Base-Backbone interact. energy: -1.119 local terms energy: -231.555037 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -57.782 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: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -632.296810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.296810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.296810 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -178.421 Base-Backbone interact. energy: -2.791 local terms energy: -207.373729 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -50.116 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -544.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.445052 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -162.192 Base-Backbone interact. energy: -1.762 local terms energy: -190.077226 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -35.999 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -467.823470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.823470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.823470 (E_RNA) where: Base-Base interactions energy: -275.580 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.363 local terms energy: -191.880592 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -35.820 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: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -364.939408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.939408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.939408 (E_RNA) where: Base-Base interactions energy: -201.205 where: short stacking energy: -121.769 Base-Backbone interact. energy: -1.739 local terms energy: -161.995025 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -18.353 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -286.456410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.456410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.456410 (E_RNA) where: Base-Base interactions energy: -128.926 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.846 local terms energy: -156.684710 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -7.435 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -205.088034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.088034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.088034 (E_RNA) where: Base-Base interactions energy: -64.912 where: short stacking energy: -56.663 Base-Backbone interact. energy: 0.170 local terms energy: -140.346053 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -4.353 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -722.439289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.439289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.439289 (E_RNA) where: Base-Base interactions energy: -468.823 where: short stacking energy: -234.382 Base-Backbone interact. energy: -0.292 local terms energy: -253.324050 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -68.433 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -739.482554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.482554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.482554 (E_RNA) where: Base-Base interactions energy: -503.950 where: short stacking energy: -221.457 Base-Backbone interact. energy: -1.584 local terms energy: -233.947733 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -62.303 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: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -727.386783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.386783 (E_RNA) where: Base-Base interactions energy: -506.778 where: short stacking energy: -222.160 Base-Backbone interact. energy: -1.175 local terms energy: -219.433222 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -66.465 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -615.798773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.798773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.798773 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -195.431 Base-Backbone interact. energy: -1.237 local terms energy: -197.611385 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.032 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -589.508483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508483 (E_RNA) where: Base-Base interactions energy: -396.680 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.780 local terms energy: -192.048217 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -41.047 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -516.899470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.899470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.899470 (E_RNA) where: Base-Base interactions energy: -334.827 where: short stacking energy: -144.794 Base-Backbone interact. energy: 0.754 local terms energy: -182.825583 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -31.044 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -454.136727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.136727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.136727 (E_RNA) where: Base-Base interactions energy: -287.412 where: short stacking energy: -127.651 Base-Backbone interact. energy: -1.343 local terms energy: -165.382254 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -36.108 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -280.825156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.825156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.825156 (E_RNA) where: Base-Base interactions energy: -147.462 where: short stacking energy: -85.843 Base-Backbone interact. energy: 4.766 local terms energy: -138.128732 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -6.368 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: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -245.653497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.653497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.653497 (E_RNA) where: Base-Base interactions energy: -125.468 where: short stacking energy: -83.547 Base-Backbone interact. energy: -1.356 local terms energy: -118.828657 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -0.936 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -218.925916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.925916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.925916 (E_RNA) where: Base-Base interactions energy: -92.013 where: short stacking energy: -74.622 Base-Backbone interact. energy: -1.279 local terms energy: -125.634466 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -3.408 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -719.835499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.835499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.835499 (E_RNA) where: Base-Base interactions energy: -490.633 where: short stacking energy: -221.502 Base-Backbone interact. energy: -0.378 local terms energy: -228.824964 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -62.242 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -738.330317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.330317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.330317 (E_RNA) where: Base-Base interactions energy: -495.660 where: short stacking energy: -208.033 Base-Backbone interact. energy: -1.628 local terms energy: -241.043164 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -63.416 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: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -732.657629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.657629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.657629 (E_RNA) where: Base-Base interactions energy: -503.926 where: short stacking energy: -221.076 Base-Backbone interact. energy: -1.481 local terms energy: -227.250428 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -65.000 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -649.949393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.949393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.949393 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -220.311 Base-Backbone interact. energy: -0.862 local terms energy: -216.126563 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -31.361 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -594.123791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.123791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123791 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -174.038 Base-Backbone interact. energy: -2.376 local terms energy: -208.022547 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -526.710452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710452 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -140.925 Base-Backbone interact. energy: -1.835 local terms energy: -170.904953 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -25.562 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -439.438263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.438263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.438263 (E_RNA) where: Base-Base interactions energy: -271.092 where: short stacking energy: -132.729 Base-Backbone interact. energy: 0.046 local terms energy: -168.392238 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -24.487 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -316.833545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.833545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.833545 (E_RNA) where: Base-Base interactions energy: -164.455 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.168 local terms energy: -152.211309 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -2.975 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -206.326096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.326096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.326096 (E_RNA) where: Base-Base interactions energy: -82.438 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.261 local terms energy: -123.626459 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -197.875324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.875324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.875324 (E_RNA) where: Base-Base interactions energy: -64.030 where: short stacking energy: -56.598 Base-Backbone interact. energy: -0.893 local terms energy: -132.952251 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: 1.853 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -730.697172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.697172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.697172 (E_RNA) where: Base-Base interactions energy: -480.382 where: short stacking energy: -212.430 Base-Backbone interact. energy: -1.661 local terms energy: -248.654027 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -64.298 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: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -730.114362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.114362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.114362 (E_RNA) where: Base-Base interactions energy: -493.825 where: short stacking energy: -193.616 Base-Backbone interact. energy: -1.632 local terms energy: -234.656648 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -60.303 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -698.473838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.473838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.473838 (E_RNA) where: Base-Base interactions energy: -465.671 where: short stacking energy: -187.350 Base-Backbone interact. energy: -1.959 local terms energy: -230.843204 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -39.885 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -618.684856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.684856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.684856 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -181.198 Base-Backbone interact. energy: -0.991 local terms energy: -223.032841 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -30.047 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -604.604421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.604421 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -189.095 Base-Backbone interact. energy: 0.433 local terms energy: -214.305855 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -45.255 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -446.936566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.936566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.936566 (E_RNA) where: Base-Base interactions energy: -277.629 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.699 local terms energy: -168.607915 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -22.948 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -478.958515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.958515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.958515 (E_RNA) where: Base-Base interactions energy: -301.767 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.446 local terms energy: -176.744882 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -38.668 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -317.225076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.225076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.225076 (E_RNA) where: Base-Base interactions energy: -172.056 where: short stacking energy: -106.163 Base-Backbone interact. energy: -2.410 local terms energy: -142.759116 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -3.201 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -216.822192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.822192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.822192 (E_RNA) where: Base-Base interactions energy: -98.728 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.171 local terms energy: -117.922853 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -3.844 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -210.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.801306 (E_RNA) where: Base-Base interactions energy: -80.837 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.809 local terms energy: -129.155588 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -0.914 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -724.742652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.742652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.742652 (E_RNA) where: Base-Base interactions energy: -479.129 where: short stacking energy: -223.703 Base-Backbone interact. energy: -1.200 local terms energy: -244.413661 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -63.691 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -726.710326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.710326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.710326 (E_RNA) where: Base-Base interactions energy: -505.681 where: short stacking energy: -198.687 Base-Backbone interact. energy: -0.694 local terms energy: -220.335470 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -64.958 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: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -694.556935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.556935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.556935 (E_RNA) where: Base-Base interactions energy: -459.458 where: short stacking energy: -201.752 Base-Backbone interact. energy: -2.508 local terms energy: -232.591219 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -64.975 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -661.237048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.237048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.237048 (E_RNA) where: Base-Base interactions energy: -465.511 where: short stacking energy: -195.590 Base-Backbone interact. energy: -1.721 local terms energy: -194.005012 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -48.873 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -585.599242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599242 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -191.792 Base-Backbone interact. energy: -1.967 local terms energy: -191.713215 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -43.305 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: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -460.090537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.090537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.090537 (E_RNA) where: Base-Base interactions energy: -267.113 where: short stacking energy: -127.275 Base-Backbone interact. energy: -1.309 local terms energy: -191.668504 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -29.032 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -420.911771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.911771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.911771 (E_RNA) where: Base-Base interactions energy: -251.640 where: short stacking energy: -118.519 Base-Backbone interact. energy: -1.485 local terms energy: -167.787079 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -24.218 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -323.893261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.893261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.893261 (E_RNA) where: Base-Base interactions energy: -171.566 where: short stacking energy: -94.709 Base-Backbone interact. energy: 0.664 local terms energy: -152.991343 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -12.468 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -204.516512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.516512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.516512 (E_RNA) where: Base-Base interactions energy: -84.354 where: short stacking energy: -68.931 Base-Backbone interact. energy: -1.681 local terms energy: -118.481098 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -7.543 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -232.149384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.149384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149384 (E_RNA) where: Base-Base interactions energy: -90.112 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.608 local terms energy: -141.429407 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: 3.189 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -714.970384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.970384 (E_RNA) where: Base-Base interactions energy: -471.507 where: short stacking energy: -223.262 Base-Backbone interact. energy: -0.574 local terms energy: -242.889674 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -66.236 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -729.628107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.628107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.628107 (E_RNA) where: Base-Base interactions energy: -497.263 where: short stacking energy: -221.723 Base-Backbone interact. energy: -0.061 local terms energy: -232.304849 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -64.068 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -698.606520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.606520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.606520 (E_RNA) where: Base-Base interactions energy: -475.418 where: short stacking energy: -205.840 Base-Backbone interact. energy: -0.471 local terms energy: -222.717304 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -59.332 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -609.968825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.968825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.968825 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -187.975 Base-Backbone interact. energy: -0.466 local terms energy: -214.168184 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -52.637 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -621.415483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.415483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.415483 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.846 local terms energy: -206.304832 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -43.053 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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -468.373062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.373062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.373062 (E_RNA) where: Base-Base interactions energy: -287.562 where: short stacking energy: -131.176 Base-Backbone interact. energy: -1.200 local terms energy: -179.610534 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -28.977 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: 99 Temperature: 1.200000 Total energy: -440.858626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.858626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.858626 (E_RNA) where: Base-Base interactions energy: -278.153 where: short stacking energy: -133.231 Base-Backbone interact. energy: -0.803 local terms energy: -161.902087 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -29.974 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -335.101845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.101845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.101845 (E_RNA) where: Base-Base interactions energy: -178.219 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.976 local terms energy: -155.905873 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -28.289 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -212.817176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.817176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.817176 (E_RNA) where: Base-Base interactions energy: -93.437 where: short stacking energy: -72.076 Base-Backbone interact. energy: -0.222 local terms energy: -119.158544 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: 7.716 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -183.343710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.343710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.343710 (E_RNA) where: Base-Base interactions energy: -57.779 where: short stacking energy: -42.949 Base-Backbone interact. energy: 0.974 local terms energy: -126.539070 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -11.053 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -747.432860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.432860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.432860 (E_RNA) where: Base-Base interactions energy: -501.295 where: short stacking energy: -221.673 Base-Backbone interact. energy: -2.306 local terms energy: -243.832446 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -73.449 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -712.471736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.471736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.471736 (E_RNA) where: Base-Base interactions energy: -477.758 where: short stacking energy: -222.298 Base-Backbone interact. energy: -1.326 local terms energy: -233.387374 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -64.115 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -697.607091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.607091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.607091 (E_RNA) where: Base-Base interactions energy: -465.981 where: short stacking energy: -213.410 Base-Backbone interact. energy: -2.130 local terms energy: -229.495664 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -61.234 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -618.258139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.258139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.258139 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -199.128 Base-Backbone interact. energy: -0.796 local terms energy: -219.740553 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -58.840 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: 100 Temperature: 1.100000 Total energy: -636.658406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.658406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.658406 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -180.234 Base-Backbone interact. energy: -3.513 local terms energy: -196.328365 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -49.144 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -492.687779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.687779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.687779 (E_RNA) where: Base-Base interactions energy: -302.641 where: short stacking energy: -144.989 Base-Backbone interact. energy: -1.110 local terms energy: -188.936955 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -26.566 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -446.991669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.991669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.991669 (E_RNA) where: Base-Base interactions energy: -277.200 where: short stacking energy: -115.083 Base-Backbone interact. energy: 0.099 local terms energy: -169.890482 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -23.899 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -322.494522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.494522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.494522 (E_RNA) where: Base-Base interactions energy: -188.984 where: short stacking energy: -89.077 Base-Backbone interact. energy: -2.598 local terms energy: -130.912199 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -17.320 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -226.764296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.764296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.764296 (E_RNA) where: Base-Base interactions energy: -93.207 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.421 local terms energy: -133.136325 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -1.044 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -188.198453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.198453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.198453 (E_RNA) where: Base-Base interactions energy: -64.342 where: short stacking energy: -55.555 Base-Backbone interact. energy: -0.550 local terms energy: -123.305967 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: 3.659 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: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -753.048991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.048991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.048991 (E_RNA) where: Base-Base interactions energy: -524.170 where: short stacking energy: -225.264 Base-Backbone interact. energy: -1.681 local terms energy: -227.197297 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -33.306 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -696.955892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.955892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.955892 (E_RNA) where: Base-Base interactions energy: -453.726 where: short stacking energy: -213.480 Base-Backbone interact. energy: -0.673 local terms energy: -242.557114 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -66.701 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -697.294141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.294141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.294141 (E_RNA) where: Base-Base interactions energy: -473.993 where: short stacking energy: -218.525 Base-Backbone interact. energy: -0.859 local terms energy: -222.442686 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -60.300 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -668.429361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.429361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.429361 (E_RNA) where: Base-Base interactions energy: -460.288 where: short stacking energy: -201.808 Base-Backbone interact. energy: -0.802 local terms energy: -207.339670 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -48.129 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -609.428308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.428308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.428308 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -192.243 Base-Backbone interact. energy: -1.852 local terms energy: -219.484084 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -52.980 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -470.152791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.152791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.152791 (E_RNA) where: Base-Base interactions energy: -289.559 where: short stacking energy: -138.204 Base-Backbone interact. energy: 1.473 local terms energy: -182.066860 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -35.038 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: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -524.322463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.322463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.322463 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -133.502 Base-Backbone interact. energy: 0.402 local terms energy: -178.405682 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -33.903 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -338.946364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.946364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.946364 (E_RNA) where: Base-Base interactions energy: -226.266 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.835 local terms energy: -111.844823 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -4.358 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -243.550830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.550830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.550830 (E_RNA) where: Base-Base interactions energy: -96.934 where: short stacking energy: -79.431 Base-Backbone interact. energy: -0.444 local terms energy: -146.173483 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -11.663 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -196.944976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.944976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.944976 (E_RNA) where: Base-Base interactions energy: -89.294 where: short stacking energy: -68.939 Base-Backbone interact. energy: 4.051 local terms energy: -111.702144 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: 7.804 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -756.971106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.971106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.971106 (E_RNA) where: Base-Base interactions energy: -516.640 where: short stacking energy: -231.736 Base-Backbone interact. energy: -0.342 local terms energy: -239.988463 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -65.977 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -717.070194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.070194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.070194 (E_RNA) where: Base-Base interactions energy: -483.872 where: short stacking energy: -208.394 Base-Backbone interact. energy: -0.084 local terms energy: -233.114314 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -62.807 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -693.485536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.485536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.485536 (E_RNA) where: Base-Base interactions energy: -466.216 where: short stacking energy: -187.789 Base-Backbone interact. energy: -2.693 local terms energy: -224.575815 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -57.133 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -673.682085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.682085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.682085 (E_RNA) where: Base-Base interactions energy: -471.804 where: short stacking energy: -197.450 Base-Backbone interact. energy: -0.882 local terms energy: -200.996228 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -51.364 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -614.725374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.725374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.725374 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -197.502 Base-Backbone interact. energy: -0.919 local terms energy: -204.220129 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -54.401 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -475.830277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.830277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.830277 (E_RNA) where: Base-Base interactions energy: -302.640 where: short stacking energy: -148.752 Base-Backbone interact. energy: -1.439 local terms energy: -171.751786 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -28.310 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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -521.717235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.717235 (E_RNA) where: Base-Base interactions energy: -356.355 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.787 local terms energy: -164.574524 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -25.839 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -328.437622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.437622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.437622 (E_RNA) where: Base-Base interactions energy: -174.100 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.505 local terms energy: -153.832409 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -2.571 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -218.063810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.063810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.063810 (E_RNA) where: Base-Base interactions energy: -79.214 where: short stacking energy: -76.230 Base-Backbone interact. energy: 0.719 local terms energy: -139.568617 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -19.158 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -215.023535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.023535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.023535 (E_RNA) where: Base-Base interactions energy: -64.576 where: short stacking energy: -47.519 Base-Backbone interact. energy: -0.355 local terms energy: -150.093006 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -3.883 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: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -771.115293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.115293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.115293 (E_RNA) where: Base-Base interactions energy: -526.358 where: short stacking energy: -229.728 Base-Backbone interact. energy: -3.535 local terms energy: -241.222085 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -34.883 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -709.160958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.160958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.160958 (E_RNA) where: Base-Base interactions energy: -476.362 where: short stacking energy: -231.543 Base-Backbone interact. energy: -0.147 local terms energy: -232.651445 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -65.609 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -692.462501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.462501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.462501 (E_RNA) where: Base-Base interactions energy: -460.808 where: short stacking energy: -195.499 Base-Backbone interact. energy: -1.386 local terms energy: -230.268135 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -61.695 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -672.831725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.831725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.831725 (E_RNA) where: Base-Base interactions energy: -480.475 where: short stacking energy: -196.412 Base-Backbone interact. energy: -1.053 local terms energy: -191.302862 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -47.132 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -653.077646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.077646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.077646 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -203.379 Base-Backbone interact. energy: -3.081 local terms energy: -224.634442 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -64.273 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -547.479921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.479921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479921 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.808 local terms energy: -166.157647 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -37.819 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -449.141204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.141204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.141204 (E_RNA) where: Base-Base interactions energy: -281.868 where: short stacking energy: -130.008 Base-Backbone interact. energy: -1.327 local terms energy: -165.946801 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -32.971 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -359.410359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.410359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.410359 (E_RNA) where: Base-Base interactions energy: -210.092 where: short stacking energy: -103.722 Base-Backbone interact. energy: -1.202 local terms energy: -148.115763 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -10.468 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -220.726701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.726701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.726701 (E_RNA) where: Base-Base interactions energy: -82.390 where: short stacking energy: -74.101 Base-Backbone interact. energy: 1.275 local terms energy: -139.611515 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: 11.787 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -204.835750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.835750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.835750 (E_RNA) where: Base-Base interactions energy: -74.581 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.629 local terms energy: -129.626004 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 0.110 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -753.174291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.174291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.174291 (E_RNA) where: Base-Base interactions energy: -521.545 where: short stacking energy: -201.988 Base-Backbone interact. energy: -0.701 local terms energy: -230.928026 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -65.779 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -721.958183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.958183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.958183 (E_RNA) where: Base-Base interactions energy: -492.545 where: short stacking energy: -225.439 Base-Backbone interact. energy: -0.202 local terms energy: -229.211251 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -57.198 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -662.573499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.573499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.573499 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -188.656 Base-Backbone interact. energy: -2.483 local terms energy: -222.833993 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -56.183 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -662.676949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.676949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.676949 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -186.949 Base-Backbone interact. energy: -3.337 local terms energy: -215.546125 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -53.044 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -614.884991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.884991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.884991 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -197.283 Base-Backbone interact. energy: -0.098 local terms energy: -206.526582 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -549.626099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.626099 (E_RNA) where: Base-Base interactions energy: -376.905 where: short stacking energy: -166.455 Base-Backbone interact. energy: -1.328 local terms energy: -171.393242 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -39.336 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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -455.450445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.450445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450445 (E_RNA) where: Base-Base interactions energy: -280.165 where: short stacking energy: -112.217 Base-Backbone interact. energy: -1.910 local terms energy: -173.374641 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -20.392 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -341.895978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.895978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.895978 (E_RNA) where: Base-Base interactions energy: -188.786 where: short stacking energy: -108.701 Base-Backbone interact. energy: 2.029 local terms energy: -155.139063 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -15.568 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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -233.984380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.984380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.984380 (E_RNA) where: Base-Base interactions energy: -100.004 where: short stacking energy: -73.923 Base-Backbone interact. energy: 4.190 local terms energy: -138.170958 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: 2.574 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -215.934066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.934066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.934066 (E_RNA) where: Base-Base interactions energy: -95.353 where: short stacking energy: -69.827 Base-Backbone interact. energy: 0.537 local terms energy: -121.118221 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: 0.731 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: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -751.433455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.433455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.433455 (E_RNA) where: Base-Base interactions energy: -500.142 where: short stacking energy: -204.927 Base-Backbone interact. energy: -2.243 local terms energy: -249.048621 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -63.250 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -726.691863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.691863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.691863 (E_RNA) where: Base-Base interactions energy: -487.910 where: short stacking energy: -225.913 Base-Backbone interact. energy: -0.562 local terms energy: -238.220148 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -61.777 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -663.385662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.385662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.385662 (E_RNA) where: Base-Base interactions energy: -463.743 where: short stacking energy: -189.046 Base-Backbone interact. energy: -2.261 local terms energy: -197.381834 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -46.791 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -650.930532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.930532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.930532 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -198.470 Base-Backbone interact. energy: 1.159 local terms energy: -210.551285 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -63.070 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -639.468520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.468520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.468520 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -193.716 Base-Backbone interact. energy: -2.590 local terms energy: -199.263031 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.494 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: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -598.019119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.019119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019119 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -175.592 Base-Backbone interact. energy: -1.232 local terms energy: -201.618964 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.877 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -446.206060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.206060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.206060 (E_RNA) where: Base-Base interactions energy: -274.491 where: short stacking energy: -128.316 Base-Backbone interact. energy: -1.260 local terms energy: -170.455599 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -28.273 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -342.397914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.397914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.397914 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.146 local terms energy: -149.098648 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -13.904 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -213.344658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.344658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.344658 (E_RNA) where: Base-Base interactions energy: -77.518 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.128 local terms energy: -135.698892 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: 1.974 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -197.675597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.675597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.675597 (E_RNA) where: Base-Base interactions energy: -66.882 where: short stacking energy: -58.585 Base-Backbone interact. energy: 1.596 local terms energy: -132.389850 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: 1.493 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -773.724337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.724337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.724337 (E_RNA) where: Base-Base interactions energy: -537.468 where: short stacking energy: -231.324 Base-Backbone interact. energy: -0.634 local terms energy: -235.622314 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -30.893 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -723.867984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.867984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.867984 (E_RNA) where: Base-Base interactions energy: -492.431 where: short stacking energy: -228.340 Base-Backbone interact. energy: -0.430 local terms energy: -231.006880 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -64.973 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -700.956344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.956344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.956344 (E_RNA) where: Base-Base interactions energy: -477.618 where: short stacking energy: -206.843 Base-Backbone interact. energy: -2.333 local terms energy: -221.005286 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -53.628 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -647.487383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.487383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.487383 (E_RNA) where: Base-Base interactions energy: -455.424 where: short stacking energy: -198.083 Base-Backbone interact. energy: -0.853 local terms energy: -191.209708 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.060 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -622.183963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.183963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.183963 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.316 local terms energy: -210.708595 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -53.832 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: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -586.947997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947997 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.572 local terms energy: -187.932086 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.410 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -454.099089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.099089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.099089 (E_RNA) where: Base-Base interactions energy: -278.996 where: short stacking energy: -119.881 Base-Backbone interact. energy: -1.589 local terms energy: -173.513846 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -31.859 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -321.508807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.508807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.508807 (E_RNA) where: Base-Base interactions energy: -180.791 where: short stacking energy: -81.631 Base-Backbone interact. energy: -0.993 local terms energy: -139.724786 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -6.462 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -217.485656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.485656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.485656 (E_RNA) where: Base-Base interactions energy: -105.669 where: short stacking energy: -75.129 Base-Backbone interact. energy: -2.099 local terms energy: -109.718268 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: 5.958 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -196.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.021827 (E_RNA) where: Base-Base interactions energy: -68.903 where: short stacking energy: -65.672 Base-Backbone interact. energy: -3.112 local terms energy: -124.007326 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: 4.216 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: 107 Temperature: 0.900000 Total energy: -787.548053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.548053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.548053 (E_RNA) where: Base-Base interactions energy: -535.121 where: short stacking energy: -243.917 Base-Backbone interact. energy: -0.475 local terms energy: -251.951595 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -70.870 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -739.783297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.783297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.783297 (E_RNA) where: Base-Base interactions energy: -510.208 where: short stacking energy: -220.678 Base-Backbone interact. energy: -0.184 local terms energy: -229.391444 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -56.283 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -700.514706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.514706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.514706 (E_RNA) where: Base-Base interactions energy: -488.261 where: short stacking energy: -221.838 Base-Backbone interact. energy: -2.286 local terms energy: -209.967647 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -53.971 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: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -674.082082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.082082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082082 (E_RNA) where: Base-Base interactions energy: -457.887 where: short stacking energy: -188.211 Base-Backbone interact. energy: -3.476 local terms energy: -212.718883 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -53.852 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -638.998106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.998106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.998106 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -189.543 Base-Backbone interact. energy: -1.515 local terms energy: -222.445319 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -50.904 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -575.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963738 (E_RNA) where: Base-Base interactions energy: -381.508 where: short stacking energy: -166.928 Base-Backbone interact. energy: -2.370 local terms energy: -192.085741 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -41.889 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -468.405992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.405992 (E_RNA) where: Base-Base interactions energy: -286.457 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.590 local terms energy: -182.538819 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -41.884 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -282.453821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.453821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.453821 (E_RNA) where: Base-Base interactions energy: -144.535 where: short stacking energy: -64.502 Base-Backbone interact. energy: -0.813 local terms energy: -137.105977 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -18.792 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -265.903261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.903261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.903261 (E_RNA) where: Base-Base interactions energy: -131.344 where: short stacking energy: -92.045 Base-Backbone interact. energy: 1.216 local terms energy: -135.775734 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -8.921 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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -208.152751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.152751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.152751 (E_RNA) where: Base-Base interactions energy: -78.048 where: short stacking energy: -72.946 Base-Backbone interact. energy: 0.952 local terms energy: -131.057332 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: 0.858 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -781.871083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.871083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.871083 (E_RNA) where: Base-Base interactions energy: -526.454 where: short stacking energy: -232.254 Base-Backbone interact. energy: -0.103 local terms energy: -255.313761 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -73.250 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -732.118478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.118478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.118478 (E_RNA) where: Base-Base interactions energy: -500.528 where: short stacking energy: -229.426 Base-Backbone interact. energy: -0.225 local terms energy: -231.366097 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -56.368 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -673.919205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.919205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.919205 (E_RNA) where: Base-Base interactions energy: -454.375 where: short stacking energy: -189.884 Base-Backbone interact. energy: -0.778 local terms energy: -218.766203 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -55.817 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -683.752596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.752596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.752596 (E_RNA) where: Base-Base interactions energy: -463.513 where: short stacking energy: -208.047 Base-Backbone interact. energy: -3.345 local terms energy: -216.894477 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -62.175 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -636.844700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.844700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.844700 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -180.501 Base-Backbone interact. energy: -2.058 local terms energy: -223.553909 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -49.760 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -525.727457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.727457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.727457 (E_RNA) where: Base-Base interactions energy: -335.043 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.220 local terms energy: -190.464295 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -32.721 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -455.627607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.627607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.627607 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -121.160 Base-Backbone interact. energy: 1.451 local terms energy: -171.161443 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -34.264 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: 108 Temperature: 1.250000 Total energy: -314.600645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.600645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.600645 (E_RNA) where: Base-Base interactions energy: -168.662 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.853 local terms energy: -145.085665 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -6.661 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -276.738351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.738351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.738351 (E_RNA) where: Base-Base interactions energy: -136.838 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.762 local terms energy: -139.138639 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -5.702 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -193.169632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.169632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.169632 (E_RNA) where: Base-Base interactions energy: -54.947 where: short stacking energy: -52.547 Base-Backbone interact. energy: -0.965 local terms energy: -137.257674 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -0.628 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: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -771.439355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.439355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.439355 (E_RNA) where: Base-Base interactions energy: -517.963 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.452 local terms energy: -253.024933 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -65.286 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: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -713.034639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.034639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.034639 (E_RNA) where: Base-Base interactions energy: -511.302 where: short stacking energy: -223.325 Base-Backbone interact. energy: 0.754 local terms energy: -202.486530 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -54.041 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -681.723712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.723712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.723712 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -193.123 Base-Backbone interact. energy: -2.448 local terms energy: -215.155158 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -31.612 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -638.182084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.182084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.182084 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -211.452 Base-Backbone interact. energy: 0.673 local terms energy: -211.069645 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -59.456 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: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -662.090824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.090824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.090824 (E_RNA) where: Base-Base interactions energy: -450.171 where: short stacking energy: -191.273 Base-Backbone interact. energy: -1.327 local terms energy: -210.592727 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -54.596 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -521.654779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.654779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.654779 (E_RNA) where: Base-Base interactions energy: -328.646 where: short stacking energy: -145.769 Base-Backbone interact. energy: -1.934 local terms energy: -191.075127 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -28.026 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -436.108237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.108237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.108237 (E_RNA) where: Base-Base interactions energy: -277.777 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.195 local terms energy: -158.135422 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -35.518 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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -329.267648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.267648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.267648 (E_RNA) where: Base-Base interactions energy: -182.367 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.341 local terms energy: -146.559282 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -18.120 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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -230.372808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.372808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.372808 (E_RNA) where: Base-Base interactions energy: -94.351 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.639 local terms energy: -135.383136 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -4.677 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: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -211.704928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.704928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.704928 (E_RNA) where: Base-Base interactions energy: -93.787 where: short stacking energy: -62.685 Base-Backbone interact. energy: -1.484 local terms energy: -116.433729 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: 2.450 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: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -778.780240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.780240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.780240 (E_RNA) where: Base-Base interactions energy: -532.375 where: short stacking energy: -236.865 Base-Backbone interact. energy: -0.191 local terms energy: -246.214610 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -69.992 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: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -733.838752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.838752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.838752 (E_RNA) where: Base-Base interactions energy: -485.606 where: short stacking energy: -216.526 Base-Backbone interact. energy: -0.331 local terms energy: -247.901716 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -62.150 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -698.934324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.934324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.934324 (E_RNA) where: Base-Base interactions energy: -476.970 where: short stacking energy: -217.812 Base-Backbone interact. energy: 2.107 local terms energy: -224.071916 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -59.143 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -629.886708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.886708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.886708 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -191.814 Base-Backbone interact. energy: 1.495 local terms energy: -211.380058 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -54.290 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: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -615.750272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.750272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.750272 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.672 local terms energy: -206.464810 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -48.734 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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -515.005723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.005723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.005723 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -132.224 Base-Backbone interact. energy: -1.126 local terms energy: -194.915891 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -30.615 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -446.442064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.442064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.442064 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -140.235 Base-Backbone interact. energy: 0.272 local terms energy: -186.202169 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -27.404 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -295.488675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.488675 (E_RNA) where: Base-Base interactions energy: -145.288 where: short stacking energy: -98.868 Base-Backbone interact. energy: 0.030 local terms energy: -150.230364 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -3.124 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -225.536348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.536348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.536348 (E_RNA) where: Base-Base interactions energy: -78.629 where: short stacking energy: -69.279 Base-Backbone interact. energy: -1.273 local terms energy: -145.634488 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -6.757 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -195.379680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.379680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.379680 (E_RNA) where: Base-Base interactions energy: -80.898 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.808 local terms energy: -113.674077 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: 12.057 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -781.676707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.676707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.676707 (E_RNA) where: Base-Base interactions energy: -537.074 where: short stacking energy: -242.797 Base-Backbone interact. energy: -1.012 local terms energy: -243.591365 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -65.533 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -728.527980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.527980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.527980 (E_RNA) where: Base-Base interactions energy: -505.023 where: short stacking energy: -220.873 Base-Backbone interact. energy: 1.294 local terms energy: -224.799822 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -59.268 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -674.411338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.411338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.411338 (E_RNA) where: Base-Base interactions energy: -455.600 where: short stacking energy: -203.948 Base-Backbone interact. energy: -1.688 local terms energy: -217.123196 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -50.409 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -650.529050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.529050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.529050 (E_RNA) where: Base-Base interactions energy: -433.347 where: short stacking energy: -198.909 Base-Backbone interact. energy: -1.185 local terms energy: -215.997088 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -57.768 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -640.466229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.466229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.466229 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -190.809 Base-Backbone interact. energy: -1.430 local terms energy: -204.212223 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.061 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -555.827925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827925 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.204 local terms energy: -178.415228 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -32.977 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: 111 Temperature: 1.200000 Total energy: -411.968059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.968059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.968059 (E_RNA) where: Base-Base interactions energy: -248.795 where: short stacking energy: -119.481 Base-Backbone interact. energy: -1.973 local terms energy: -161.199770 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -18.431 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -313.259621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.259621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.259621 (E_RNA) where: Base-Base interactions energy: -160.430 where: short stacking energy: -99.065 Base-Backbone interact. energy: -0.185 local terms energy: -152.644347 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -10.689 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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -274.666212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.666212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.666212 (E_RNA) where: Base-Base interactions energy: -144.102 where: short stacking energy: -73.799 Base-Backbone interact. energy: 0.541 local terms energy: -131.105226 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: 1.632 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -210.694743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.694743 (E_RNA) where: Base-Base interactions energy: -83.290 where: short stacking energy: -63.353 Base-Backbone interact. energy: -0.728 local terms energy: -126.677517 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: 0.911 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -788.546599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.546599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.546599 (E_RNA) where: Base-Base interactions energy: -531.633 where: short stacking energy: -221.919 Base-Backbone interact. energy: -0.312 local terms energy: -256.602342 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -71.006 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: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -731.527066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.527066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.527066 (E_RNA) where: Base-Base interactions energy: -500.799 where: short stacking energy: -226.558 Base-Backbone interact. energy: -0.620 local terms energy: -230.107960 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -34.247 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -685.429418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.429418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.429418 (E_RNA) where: Base-Base interactions energy: -475.656 where: short stacking energy: -208.177 Base-Backbone interact. energy: 0.170 local terms energy: -209.943571 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -52.983 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -657.070455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.070455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.070455 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -207.958 Base-Backbone interact. energy: -0.950 local terms energy: -227.202460 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -60.820 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -630.185104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.185104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.185104 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -188.559 Base-Backbone interact. energy: -1.579 local terms energy: -198.142839 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.867 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -554.775285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775285 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -157.863 Base-Backbone interact. energy: -1.046 local terms energy: -191.653735 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -32.463 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -390.813590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.813590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.813590 (E_RNA) where: Base-Base interactions energy: -232.866 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.490 local terms energy: -157.456874 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -18.713 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -300.289935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.289935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.289935 (E_RNA) where: Base-Base interactions energy: -150.449 where: short stacking energy: -98.584 Base-Backbone interact. energy: 0.168 local terms energy: -150.008751 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -17.264 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -264.409253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.409253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.409253 (E_RNA) where: Base-Base interactions energy: -130.407 where: short stacking energy: -69.599 Base-Backbone interact. energy: -2.134 local terms energy: -131.867792 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: 7.472 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -214.896035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.896035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.896035 (E_RNA) where: Base-Base interactions energy: -105.715 where: short stacking energy: -63.456 Base-Backbone interact. energy: -3.300 local terms energy: -105.881218 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -0.372 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -783.813298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.813298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.813298 (E_RNA) where: Base-Base interactions energy: -531.120 where: short stacking energy: -231.384 Base-Backbone interact. energy: -2.086 local terms energy: -250.606356 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -68.886 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: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -746.239375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.239375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.239375 (E_RNA) where: Base-Base interactions energy: -519.354 where: short stacking energy: -236.485 Base-Backbone interact. energy: -0.277 local terms energy: -226.608342 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -60.795 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -685.789147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.789147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.789147 (E_RNA) where: Base-Base interactions energy: -459.325 where: short stacking energy: -199.072 Base-Backbone interact. energy: -1.919 local terms energy: -224.544575 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -58.274 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -661.700180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.700180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.700180 (E_RNA) where: Base-Base interactions energy: -448.752 where: short stacking energy: -183.500 Base-Backbone interact. energy: -3.604 local terms energy: -209.344137 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -52.949 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -633.274573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.274573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.274573 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -192.253 Base-Backbone interact. energy: -0.343 local terms energy: -216.308933 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -57.958 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: 113 Temperature: 1.150000 Total energy: -561.929267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.929267 (E_RNA) where: Base-Base interactions energy: -378.196 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.819 local terms energy: -182.914310 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -370.253388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.253388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.253388 (E_RNA) where: Base-Base interactions energy: -209.668 where: short stacking energy: -107.126 Base-Backbone interact. energy: 2.293 local terms energy: -162.878300 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -14.265 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: 113 Temperature: 1.250000 Total energy: -320.905669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.905669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.905669 (E_RNA) where: Base-Base interactions energy: -142.150 where: short stacking energy: -86.860 Base-Backbone interact. energy: -2.010 local terms energy: -176.746377 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -20.500 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -216.197090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.197090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.197090 (E_RNA) where: Base-Base interactions energy: -84.726 where: short stacking energy: -74.689 Base-Backbone interact. energy: 2.506 local terms energy: -133.976164 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -4.883 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: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -220.994870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.994870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.994870 (E_RNA) where: Base-Base interactions energy: -111.373 where: short stacking energy: -75.516 Base-Backbone interact. energy: -1.160 local terms energy: -108.461137 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -4.078 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -788.091832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.091832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.091832 (E_RNA) where: Base-Base interactions energy: -542.172 where: short stacking energy: -243.229 Base-Backbone interact. energy: -2.481 local terms energy: -243.439036 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -70.604 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -725.382752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.382752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.382752 (E_RNA) where: Base-Base interactions energy: -495.069 where: short stacking energy: -219.102 Base-Backbone interact. energy: -0.335 local terms energy: -229.979490 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -61.604 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -708.284451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.284451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.284451 (E_RNA) where: Base-Base interactions energy: -492.586 where: short stacking energy: -214.297 Base-Backbone interact. energy: -1.443 local terms energy: -214.255995 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -55.359 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -649.469423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.469423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.469423 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -185.803 Base-Backbone interact. energy: -1.325 local terms energy: -205.742713 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -46.535 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -581.717165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.717165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717165 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -178.598 Base-Backbone interact. energy: -1.123 local terms energy: -190.308682 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -46.505 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -565.870607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.870607 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.231 local terms energy: -201.933049 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -33.804 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -437.518173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.518173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.518173 (E_RNA) where: Base-Base interactions energy: -284.579 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.705 local terms energy: -152.234092 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -28.987 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -297.303360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.303360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.303360 (E_RNA) where: Base-Base interactions energy: -147.132 where: short stacking energy: -92.837 Base-Backbone interact. energy: 2.768 local terms energy: -152.939331 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -11.756 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -220.801251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.801251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.801251 (E_RNA) where: Base-Base interactions energy: -107.481 where: short stacking energy: -74.595 Base-Backbone interact. energy: -1.862 local terms energy: -111.457688 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: 6.748 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -218.590482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.590482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.590482 (E_RNA) where: Base-Base interactions energy: -98.526 where: short stacking energy: -57.229 Base-Backbone interact. energy: -1.682 local terms energy: -118.382657 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: 1.983 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: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -780.584417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.584417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.584417 (E_RNA) where: Base-Base interactions energy: -535.284 where: short stacking energy: -235.306 Base-Backbone interact. energy: -0.809 local terms energy: -244.491473 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -67.003 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -719.785077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.785077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.785077 (E_RNA) where: Base-Base interactions energy: -500.065 where: short stacking energy: -213.607 Base-Backbone interact. energy: -1.237 local terms energy: -218.483167 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -52.486 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -691.955409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.955409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.955409 (E_RNA) where: Base-Base interactions energy: -465.846 where: short stacking energy: -210.398 Base-Backbone interact. energy: -3.753 local terms energy: -222.356573 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -55.332 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -666.797516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.797516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.797516 (E_RNA) where: Base-Base interactions energy: -461.374 where: short stacking energy: -192.044 Base-Backbone interact. energy: 0.343 local terms energy: -205.766639 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -50.955 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -592.748577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748577 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -183.898 Base-Backbone interact. energy: -1.932 local terms energy: -196.436019 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -38.261 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -563.378070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378070 (E_RNA) where: Base-Base interactions energy: -352.340 where: short stacking energy: -168.919 Base-Backbone interact. energy: -1.023 local terms energy: -210.015852 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -43.832 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: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -469.368945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.368945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.368945 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -133.123 Base-Backbone interact. energy: 7.551 local terms energy: -166.975135 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -30.224 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -323.513294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.513294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.513294 (E_RNA) where: Base-Base interactions energy: -155.754 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.559 local terms energy: -167.199951 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -21.875 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -230.847227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.847227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.847227 (E_RNA) where: Base-Base interactions energy: -87.937 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.311 local terms energy: -142.599190 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -11.123 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -255.741443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.741443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.741443 (E_RNA) where: Base-Base interactions energy: -118.324 where: short stacking energy: -78.088 Base-Backbone interact. energy: 0.701 local terms energy: -138.119034 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -12.376 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -773.159187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.159187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.159187 (E_RNA) where: Base-Base interactions energy: -519.388 where: short stacking energy: -229.675 Base-Backbone interact. energy: -1.161 local terms energy: -252.610334 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -64.527 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -732.063746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.063746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.063746 (E_RNA) where: Base-Base interactions energy: -521.940 where: short stacking energy: -220.724 Base-Backbone interact. energy: 1.320 local terms energy: -211.443743 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -50.960 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -697.029088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.029088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.029088 (E_RNA) where: Base-Base interactions energy: -467.415 where: short stacking energy: -219.908 Base-Backbone interact. energy: -0.832 local terms energy: -228.781594 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -56.919 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: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -656.219635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.219635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.219635 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -185.009 Base-Backbone interact. energy: -3.222 local terms energy: -218.188999 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -47.916 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -620.916333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.916333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916333 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -188.070 Base-Backbone interact. energy: -0.531 local terms energy: -198.688480 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -44.212 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -544.637425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.637425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637425 (E_RNA) where: Base-Base interactions energy: -340.396 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.623 local terms energy: -203.618400 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -46.906 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -475.077595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.077595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.077595 (E_RNA) where: Base-Base interactions energy: -301.636 where: short stacking energy: -152.944 Base-Backbone interact. energy: 2.199 local terms energy: -175.641081 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -36.377 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: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -307.017492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.017492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.017492 (E_RNA) where: Base-Base interactions energy: -155.287 where: short stacking energy: -92.861 Base-Backbone interact. energy: -0.660 local terms energy: -151.070270 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -18.771 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -203.488451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.488451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.488451 (E_RNA) where: Base-Base interactions energy: -70.213 where: short stacking energy: -66.338 Base-Backbone interact. energy: -4.284 local terms energy: -128.992036 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -1.344 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -195.524474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.524474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.524474 (E_RNA) where: Base-Base interactions energy: -67.031 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.988 local terms energy: -127.505840 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -3.651 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: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -761.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.654561 (E_RNA) where: Base-Base interactions energy: -505.290 where: short stacking energy: -215.621 Base-Backbone interact. energy: -2.416 local terms energy: -253.948255 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -68.707 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -719.988811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.988811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.988811 (E_RNA) where: Base-Base interactions energy: -506.860 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.887 local terms energy: -212.241721 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -49.435 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -725.416128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.416128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.416128 (E_RNA) where: Base-Base interactions energy: -489.742 where: short stacking energy: -214.615 Base-Backbone interact. energy: -0.493 local terms energy: -235.180825 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -55.855 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -671.065599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.065599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.065599 (E_RNA) where: Base-Base interactions energy: -458.647 where: short stacking energy: -184.777 Base-Backbone interact. energy: -1.685 local terms energy: -210.733498 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -32.591 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -628.147277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.147277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.147277 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -181.296 Base-Backbone interact. energy: 0.427 local terms energy: -207.348948 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.358 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -537.879454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.879454 (E_RNA) where: Base-Base interactions energy: -348.243 where: short stacking energy: -179.377 Base-Backbone interact. energy: -0.042 local terms energy: -189.595159 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -44.358 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -416.182878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.182878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.182878 (E_RNA) where: Base-Base interactions energy: -253.065 where: short stacking energy: -106.014 Base-Backbone interact. energy: -1.228 local terms energy: -161.889615 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -28.494 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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -223.092260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.092260 (E_RNA) where: Base-Base interactions energy: -95.866 where: short stacking energy: -75.721 Base-Backbone interact. energy: -0.588 local terms energy: -126.638222 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -2.215 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -290.036378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.036378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.036378 (E_RNA) where: Base-Base interactions energy: -136.133 where: short stacking energy: -81.857 Base-Backbone interact. energy: 2.011 local terms energy: -155.914742 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -10.470 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -204.683417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.683417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.683417 (E_RNA) where: Base-Base interactions energy: -81.243 where: short stacking energy: -54.244 Base-Backbone interact. energy: 0.216 local terms energy: -123.655645 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -5.408 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -770.826813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.826813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.826813 (E_RNA) where: Base-Base interactions energy: -524.090 where: short stacking energy: -226.745 Base-Backbone interact. energy: -0.775 local terms energy: -245.961739 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -69.066 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -723.721029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.721029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.721029 (E_RNA) where: Base-Base interactions energy: -501.682 where: short stacking energy: -209.628 Base-Backbone interact. energy: 0.038 local terms energy: -222.077205 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -58.581 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -716.863014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.863014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.863014 (E_RNA) where: Base-Base interactions energy: -495.007 where: short stacking energy: -221.156 Base-Backbone interact. energy: -0.295 local terms energy: -221.561101 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -27.591 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -653.960624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.960624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.960624 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -188.378 Base-Backbone interact. energy: 4.020 local terms energy: -208.694154 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -46.533 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -591.834316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834316 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -168.779 Base-Backbone interact. energy: 1.046 local terms energy: -202.113067 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -46.082 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -549.459459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.459459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459459 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.918 local terms energy: -197.821879 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -28.899 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -391.799292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.799292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.799292 (E_RNA) where: Base-Base interactions energy: -247.210 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.794 local terms energy: -143.795711 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -13.517 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: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -239.233324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.233324 (E_RNA) where: Base-Base interactions energy: -108.477 where: short stacking energy: -68.447 Base-Backbone interact. energy: 0.393 local terms energy: -131.149687 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: 6.193 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -306.418927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.418927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.418927 (E_RNA) where: Base-Base interactions energy: -158.108 where: short stacking energy: -95.762 Base-Backbone interact. energy: 0.041 local terms energy: -148.352104 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -8.186 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -225.591779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.591779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591779 (E_RNA) where: Base-Base interactions energy: -92.202 where: short stacking energy: -52.110 Base-Backbone interact. energy: -1.038 local terms energy: -132.352474 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: 6.278 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -758.231388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.231388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.231388 (E_RNA) where: Base-Base interactions energy: -527.140 where: short stacking energy: -242.081 Base-Backbone interact. energy: -0.387 local terms energy: -230.704379 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -71.938 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -729.310557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.310557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.310557 (E_RNA) where: Base-Base interactions energy: -501.959 where: short stacking energy: -203.778 Base-Backbone interact. energy: -0.306 local terms energy: -227.045975 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -26.647 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -700.628995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.628995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.628995 (E_RNA) where: Base-Base interactions energy: -480.641 where: short stacking energy: -223.374 Base-Backbone interact. energy: -0.351 local terms energy: -219.636934 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -57.781 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -661.906592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.906592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.906592 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -173.229 Base-Backbone interact. energy: -1.896 local terms energy: -221.110231 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -44.161 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -596.122015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122015 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -168.255 Base-Backbone interact. energy: -1.158 local terms energy: -188.279419 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.621 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -552.911638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911638 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.805 local terms energy: -219.091797 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -54.699 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -400.507701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.507701 (E_RNA) where: Base-Base interactions energy: -251.969 where: short stacking energy: -118.437 Base-Backbone interact. energy: 0.019 local terms energy: -148.558118 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -20.293 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -290.449715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.449715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.449715 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -82.483 Base-Backbone interact. energy: -1.249 local terms energy: -133.862416 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -4.400 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -218.264841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.264841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.264841 (E_RNA) where: Base-Base interactions energy: -78.750 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.086 local terms energy: -139.428884 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -2.441 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -207.885203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.885203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.885203 (E_RNA) where: Base-Base interactions energy: -69.122 where: short stacking energy: -68.622 Base-Backbone interact. energy: -0.283 local terms energy: -138.479784 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: 5.131 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -768.508373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.508373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.508373 (E_RNA) where: Base-Base interactions energy: -518.239 where: short stacking energy: -235.064 Base-Backbone interact. energy: 0.299 local terms energy: -250.568472 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -69.685 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -733.466354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.466354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.466354 (E_RNA) where: Base-Base interactions energy: -494.100 where: short stacking energy: -221.407 Base-Backbone interact. energy: -0.762 local terms energy: -238.603919 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -69.400 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -713.238703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.238703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.238703 (E_RNA) where: Base-Base interactions energy: -488.877 where: short stacking energy: -209.912 Base-Backbone interact. energy: -0.761 local terms energy: -223.600711 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -52.400 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -656.184765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.184765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.184765 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -175.946 Base-Backbone interact. energy: -2.506 local terms energy: -212.936598 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -53.766 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -558.998068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.998068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998068 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -167.315 Base-Backbone interact. energy: 8.076 local terms energy: -189.820831 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -39.011 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: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -573.904304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.904304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.904304 (E_RNA) where: Base-Base interactions energy: -372.828 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.384 local terms energy: -200.691529 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -54.742 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -383.617790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.617790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.617790 (E_RNA) where: Base-Base interactions energy: -217.066 where: short stacking energy: -116.093 Base-Backbone interact. energy: 2.206 local terms energy: -168.757748 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -15.520 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -302.703684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.703684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.703684 (E_RNA) where: Base-Base interactions energy: -162.110 where: short stacking energy: -107.528 Base-Backbone interact. energy: 6.485 local terms energy: -147.078824 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -10.043 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -252.163737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.163737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.163737 (E_RNA) where: Base-Base interactions energy: -119.017 where: short stacking energy: -68.169 Base-Backbone interact. energy: -1.908 local terms energy: -131.238482 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: 2.561 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: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -206.502980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.502980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.502980 (E_RNA) where: Base-Base interactions energy: -86.629 where: short stacking energy: -71.117 Base-Backbone interact. energy: 0.280 local terms energy: -120.154317 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -14.760 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -765.213028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.213028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.213028 (E_RNA) where: Base-Base interactions energy: -504.910 where: short stacking energy: -230.245 Base-Backbone interact. energy: -1.136 local terms energy: -259.166831 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -74.889 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: 121 Temperature: 0.950000 Total energy: -725.403905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.403905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.403905 (E_RNA) where: Base-Base interactions energy: -496.918 where: short stacking energy: -202.113 Base-Backbone interact. energy: -1.096 local terms energy: -227.389301 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -59.268 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -704.579048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.579048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.579048 (E_RNA) where: Base-Base interactions energy: -472.610 where: short stacking energy: -224.200 Base-Backbone interact. energy: -0.240 local terms energy: -231.729404 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -60.728 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -650.006273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.006273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.006273 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -184.213 Base-Backbone interact. energy: -2.823 local terms energy: -218.929335 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -48.200 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -559.825077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.825077 (E_RNA) where: Base-Base interactions energy: -365.979 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.698 local terms energy: -193.147815 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -45.579 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -561.618783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618783 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -165.137 Base-Backbone interact. energy: 0.500 local terms energy: -187.720257 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -41.790 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -325.481896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.481896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.481896 (E_RNA) where: Base-Base interactions energy: -176.197 where: short stacking energy: -94.931 Base-Backbone interact. energy: 1.287 local terms energy: -150.572016 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -6.993 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -282.587892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.587892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587892 (E_RNA) where: Base-Base interactions energy: -126.879 where: short stacking energy: -86.393 Base-Backbone interact. energy: 1.744 local terms energy: -157.453576 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -7.724 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -292.936561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.936561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.936561 (E_RNA) where: Base-Base interactions energy: -135.017 where: short stacking energy: -84.948 Base-Backbone interact. energy: -0.725 local terms energy: -157.195116 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -13.640 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -189.200000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.200000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.200000 (E_RNA) where: Base-Base interactions energy: -69.054 where: short stacking energy: -67.578 Base-Backbone interact. energy: 0.698 local terms energy: -120.843996 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -0.799 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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -759.661065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.661065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.661065 (E_RNA) where: Base-Base interactions energy: -525.501 where: short stacking energy: -225.337 Base-Backbone interact. energy: -0.957 local terms energy: -233.203262 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -31.220 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -722.917564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.917564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.917564 (E_RNA) where: Base-Base interactions energy: -491.773 where: short stacking energy: -211.698 Base-Backbone interact. energy: 0.498 local terms energy: -231.642249 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -60.770 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: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -712.563542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.563542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.563542 (E_RNA) where: Base-Base interactions energy: -490.398 where: short stacking energy: -215.936 Base-Backbone interact. energy: -1.794 local terms energy: -220.371900 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -54.471 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -649.645356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.645356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.645356 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -197.412 Base-Backbone interact. energy: -0.815 local terms energy: -201.257992 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -48.392 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -581.429330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429330 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -169.939 Base-Backbone interact. energy: -1.119 local terms energy: -203.412199 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -41.621 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: 122 Temperature: 1.150000 Total energy: -564.173077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.173077 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -173.837 Base-Backbone interact. energy: -1.649 local terms energy: -174.246802 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -46.374 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -354.231204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.231204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.231204 (E_RNA) where: Base-Base interactions energy: -168.400 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.440 local terms energy: -185.391099 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -20.221 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: 122 Temperature: 1.250000 Total energy: -305.565795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.565795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.565795 (E_RNA) where: Base-Base interactions energy: -149.692 where: short stacking energy: -89.056 Base-Backbone interact. energy: -1.545 local terms energy: -154.328973 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -16.053 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -296.476714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.476714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.476714 (E_RNA) where: Base-Base interactions energy: -133.862 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.652 local terms energy: -161.962296 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -12.966 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: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -222.715848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.715848 (E_RNA) where: Base-Base interactions energy: -111.462 where: short stacking energy: -79.392 Base-Backbone interact. energy: -1.160 local terms energy: -110.094026 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -16.398 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -742.621814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.621814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.621814 (E_RNA) where: Base-Base interactions energy: -506.819 where: short stacking energy: -221.581 Base-Backbone interact. energy: -1.409 local terms energy: -234.393661 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -66.433 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: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -723.440514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.440514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.440514 (E_RNA) where: Base-Base interactions energy: -494.344 where: short stacking energy: -204.220 Base-Backbone interact. energy: -1.342 local terms energy: -227.754503 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -61.205 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: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -695.741249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.741249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.741249 (E_RNA) where: Base-Base interactions energy: -485.291 where: short stacking energy: -225.166 Base-Backbone interact. energy: 4.437 local terms energy: -214.886917 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -54.055 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -673.055551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.055551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.055551 (E_RNA) where: Base-Base interactions energy: -464.306 where: short stacking energy: -185.389 Base-Backbone interact. energy: -1.502 local terms energy: -207.247526 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -56.660 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -573.733654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733654 (E_RNA) where: Base-Base interactions energy: -365.103 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.906 local terms energy: -207.723989 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -43.389 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -613.087288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.087288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.087288 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -171.094 Base-Backbone interact. energy: -1.775 local terms energy: -192.998099 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.299 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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -347.972992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.972992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.972992 (E_RNA) where: Base-Base interactions energy: -197.752 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.686 local terms energy: -149.534791 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -22.471 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -299.419547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.419547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.419547 (E_RNA) where: Base-Base interactions energy: -158.900 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.743 local terms energy: -139.776372 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -290.863786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.863786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.863786 (E_RNA) where: Base-Base interactions energy: -143.820 where: short stacking energy: -89.977 Base-Backbone interact. energy: 1.922 local terms energy: -148.966393 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: 0.038 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: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -221.824625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.824625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.824625 (E_RNA) where: Base-Base interactions energy: -95.318 where: short stacking energy: -63.768 Base-Backbone interact. energy: 0.989 local terms energy: -127.495895 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: 6.707 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -750.466737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.466737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.466737 (E_RNA) where: Base-Base interactions energy: -507.068 where: short stacking energy: -218.458 Base-Backbone interact. energy: -0.773 local terms energy: -242.626320 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -62.464 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -732.317895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.317895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.317895 (E_RNA) where: Base-Base interactions energy: -505.552 where: short stacking energy: -212.717 Base-Backbone interact. energy: -1.335 local terms energy: -225.431347 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -62.560 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -723.719099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.719099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.719099 (E_RNA) where: Base-Base interactions energy: -494.246 where: short stacking energy: -224.133 Base-Backbone interact. energy: 1.352 local terms energy: -230.825333 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -60.462 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -668.999005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.999005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.999005 (E_RNA) where: Base-Base interactions energy: -453.515 where: short stacking energy: -194.860 Base-Backbone interact. energy: -1.368 local terms energy: -214.116084 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.779 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -612.900361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.900361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.900361 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -194.556 Base-Backbone interact. energy: -0.714 local terms energy: -201.153541 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -57.524 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -586.970163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970163 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -179.138 Base-Backbone interact. energy: -0.649 local terms energy: -194.185602 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -37.250 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -372.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203381 (E_RNA) where: Base-Base interactions energy: -213.539 where: short stacking energy: -115.032 Base-Backbone interact. energy: 1.495 local terms energy: -160.159706 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -23.351 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -330.434209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.434209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.434209 (E_RNA) where: Base-Base interactions energy: -185.264 where: short stacking energy: -105.685 Base-Backbone interact. energy: -0.125 local terms energy: -145.045166 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -19.715 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -204.049554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.049554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.049554 (E_RNA) where: Base-Base interactions energy: -79.660 where: short stacking energy: -55.026 Base-Backbone interact. energy: -1.441 local terms energy: -122.948295 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: 0.407 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -306.660214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.660214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.660214 (E_RNA) where: Base-Base interactions energy: -162.282 where: short stacking energy: -84.354 Base-Backbone interact. energy: 0.309 local terms energy: -144.687648 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -1.338 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -761.388872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.388872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.388872 (E_RNA) where: Base-Base interactions energy: -527.288 where: short stacking energy: -229.165 Base-Backbone interact. energy: 2.294 local terms energy: -236.394972 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -63.268 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -732.078111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.078111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.078111 (E_RNA) where: Base-Base interactions energy: -513.777 where: short stacking energy: -207.165 Base-Backbone interact. energy: -1.143 local terms energy: -217.158077 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -59.345 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: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -699.658193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.658193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.658193 (E_RNA) where: Base-Base interactions energy: -494.683 where: short stacking energy: -226.477 Base-Backbone interact. energy: -0.598 local terms energy: -204.377585 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -56.679 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -638.282715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.282715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.282715 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -180.936 Base-Backbone interact. energy: -2.883 local terms energy: -196.760366 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -44.920 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -610.040580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.040580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040580 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -181.618 Base-Backbone interact. energy: -0.767 local terms energy: -208.037485 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -52.044 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -563.456882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.456882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.456882 (E_RNA) where: Base-Base interactions energy: -380.089 where: short stacking energy: -158.280 Base-Backbone interact. energy: -1.373 local terms energy: -181.994953 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -29.093 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -374.526020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.526020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.526020 (E_RNA) where: Base-Base interactions energy: -216.193 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.024 local terms energy: -158.309078 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -25.885 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -297.663058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.663058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.663058 (E_RNA) where: Base-Base interactions energy: -147.235 where: short stacking energy: -79.066 Base-Backbone interact. energy: 0.540 local terms energy: -150.968702 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -0.259 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -216.473265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.473265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.473265 (E_RNA) where: Base-Base interactions energy: -86.914 where: short stacking energy: -51.720 Base-Backbone interact. energy: 0.371 local terms energy: -129.929961 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: 1.176 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: 125 Temperature: 1.350000 Total energy: -261.622395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.622395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.622395 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.996 local terms energy: -120.535020 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -18.068 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -761.146680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.146680 (E_RNA) where: Base-Base interactions energy: -507.447 where: short stacking energy: -219.874 Base-Backbone interact. energy: -0.842 local terms energy: -252.857547 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -66.224 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -702.607089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.607089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.607089 (E_RNA) where: Base-Base interactions energy: -476.911 where: short stacking energy: -220.056 Base-Backbone interact. energy: -2.287 local terms energy: -223.409884 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -53.456 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -697.509322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.509322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.509322 (E_RNA) where: Base-Base interactions energy: -462.575 where: short stacking energy: -224.099 Base-Backbone interact. energy: -1.292 local terms energy: -233.641583 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -58.675 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -666.603044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.603044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.603044 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -200.502 Base-Backbone interact. energy: -2.235 local terms energy: -218.457744 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -51.383 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -593.595228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.595228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595228 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -183.463 Base-Backbone interact. energy: 0.535 local terms energy: -201.305263 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -45.664 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -567.806087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806087 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.153 local terms energy: -201.411690 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -47.558 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -434.164586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.164586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.164586 (E_RNA) where: Base-Base interactions energy: -242.075 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.425 local terms energy: -191.664711 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -29.396 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -297.407088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.407088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.407088 (E_RNA) where: Base-Base interactions energy: -157.399 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.232 local terms energy: -139.776269 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -8.079 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -287.637171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.637171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.637171 (E_RNA) where: Base-Base interactions energy: -136.841 where: short stacking energy: -84.432 Base-Backbone interact. energy: -2.710 local terms energy: -148.085715 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -6.817 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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -203.583424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.583424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.583424 (E_RNA) where: Base-Base interactions energy: -70.244 where: short stacking energy: -60.906 Base-Backbone interact. energy: -0.252 local terms energy: -133.087024 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: 7.352 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: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -767.894839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.894839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.894839 (E_RNA) where: Base-Base interactions energy: -518.705 where: short stacking energy: -228.793 Base-Backbone interact. energy: -1.438 local terms energy: -247.752407 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -68.958 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -728.191387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.191387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.191387 (E_RNA) where: Base-Base interactions energy: -491.053 where: short stacking energy: -205.570 Base-Backbone interact. energy: -1.443 local terms energy: -235.696335 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -56.732 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -686.072989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.072989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.072989 (E_RNA) where: Base-Base interactions energy: -467.120 where: short stacking energy: -204.299 Base-Backbone interact. energy: -1.464 local terms energy: -217.489433 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -48.207 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: 127 Temperature: 1.050000 Total energy: -654.802391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.802391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.802391 (E_RNA) where: Base-Base interactions energy: -457.424 where: short stacking energy: -201.282 Base-Backbone interact. energy: -0.454 local terms energy: -196.924578 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -616.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.066599 (E_RNA) where: Base-Base interactions energy: -389.238 where: short stacking energy: -175.206 Base-Backbone interact. energy: -1.392 local terms energy: -225.437265 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -52.228 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -582.344919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344919 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -162.661 Base-Backbone interact. energy: -2.640 local terms energy: -197.443278 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -43.694 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -374.890985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.890985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.890985 (E_RNA) where: Base-Base interactions energy: -219.536 where: short stacking energy: -137.366 Base-Backbone interact. energy: 0.243 local terms energy: -155.598226 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -30.711 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -293.776278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.776278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.776278 (E_RNA) where: Base-Base interactions energy: -147.899 where: short stacking energy: -96.476 Base-Backbone interact. energy: 0.226 local terms energy: -146.103141 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -10.199 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -280.623983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.623983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.623983 (E_RNA) where: Base-Base interactions energy: -127.811 where: short stacking energy: -82.704 Base-Backbone interact. energy: -0.212 local terms energy: -152.600608 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -13.759 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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -212.074322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.074322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.074322 (E_RNA) where: Base-Base interactions energy: -68.334 where: short stacking energy: -66.425 Base-Backbone interact. energy: 0.333 local terms energy: -144.073662 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -28.297 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -749.060767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.060767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.060767 (E_RNA) where: Base-Base interactions energy: -506.370 where: short stacking energy: -237.178 Base-Backbone interact. energy: -0.521 local terms energy: -242.169969 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -71.438 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -725.946003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.946003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.946003 (E_RNA) where: Base-Base interactions energy: -499.546 where: short stacking energy: -217.204 Base-Backbone interact. energy: -0.426 local terms energy: -225.974178 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -59.941 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -683.373258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.373258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.373258 (E_RNA) where: Base-Base interactions energy: -470.649 where: short stacking energy: -208.756 Base-Backbone interact. energy: -1.126 local terms energy: -211.597896 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -54.337 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -666.545535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.545535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.545535 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -187.377 Base-Backbone interact. energy: -0.884 local terms energy: -201.749613 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -54.209 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -609.629964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.629964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.629964 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -187.904 Base-Backbone interact. energy: -1.258 local terms energy: -210.489618 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.487 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: 128 Temperature: 1.150000 Total energy: -569.630223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.630223 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.349 local terms energy: -187.310355 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -34.339 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -351.398279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.398279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.398279 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -105.285 Base-Backbone interact. energy: -0.110 local terms energy: -137.689492 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -8.986 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -331.423174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423174 (E_RNA) where: Base-Base interactions energy: -174.529 where: short stacking energy: -104.838 Base-Backbone interact. energy: 1.425 local terms energy: -158.319355 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -11.996 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -221.764345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.764345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764345 (E_RNA) where: Base-Base interactions energy: -83.179 where: short stacking energy: -56.033 Base-Backbone interact. energy: 0.693 local terms energy: -139.278514 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: 0.664 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: 128 Temperature: 1.350000 Total energy: -271.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.860630 (E_RNA) where: Base-Base interactions energy: -133.807 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.533 local terms energy: -137.521038 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -3.536 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -764.213288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.213288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.213288 (E_RNA) where: Base-Base interactions energy: -512.232 where: short stacking energy: -227.566 Base-Backbone interact. energy: -2.478 local terms energy: -249.503223 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -64.853 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -730.037013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.037013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.037013 (E_RNA) where: Base-Base interactions energy: -507.248 where: short stacking energy: -224.642 Base-Backbone interact. energy: -0.976 local terms energy: -221.813141 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -678.643912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.643912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.643912 (E_RNA) where: Base-Base interactions energy: -475.888 where: short stacking energy: -196.024 Base-Backbone interact. energy: -2.135 local terms energy: -200.620994 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -49.678 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: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -626.917068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.917068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.917068 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -198.712 Base-Backbone interact. energy: -0.321 local terms energy: -213.964250 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -55.962 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -630.305897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.305897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.305897 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -162.378 Base-Backbone interact. energy: -2.075 local terms energy: -203.861674 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -46.735 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -568.673163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.673163 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.353 local terms energy: -191.635300 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -39.160 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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -391.477893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.477893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.477893 (E_RNA) where: Base-Base interactions energy: -234.236 where: short stacking energy: -112.399 Base-Backbone interact. energy: 1.006 local terms energy: -158.247804 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -24.649 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -250.320571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.320571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.320571 (E_RNA) where: Base-Base interactions energy: -123.688 where: short stacking energy: -87.206 Base-Backbone interact. energy: 0.516 local terms energy: -127.148459 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: 7.549 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -310.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.649089 (E_RNA) where: Base-Base interactions energy: -169.043 where: short stacking energy: -93.881 Base-Backbone interact. energy: -1.918 local terms energy: -139.687173 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -15.823 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -265.270703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.270703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.270703 (E_RNA) where: Base-Base interactions energy: -140.353 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.530 local terms energy: -124.387190 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: 4.159 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -757.390815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.390815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.390815 (E_RNA) where: Base-Base interactions energy: -509.967 where: short stacking energy: -226.878 Base-Backbone interact. energy: 2.310 local terms energy: -249.734324 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -67.805 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -718.725997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.725997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.725997 (E_RNA) where: Base-Base interactions energy: -487.696 where: short stacking energy: -225.137 Base-Backbone interact. energy: 0.810 local terms energy: -231.839735 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -58.369 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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -661.629721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.629721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.629721 (E_RNA) where: Base-Base interactions energy: -451.113 where: short stacking energy: -174.145 Base-Backbone interact. energy: -2.249 local terms energy: -208.268034 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -48.880 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -623.255164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.255164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.255164 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -191.986 Base-Backbone interact. energy: -1.308 local terms energy: -210.947609 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.100 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -642.033929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.033929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.033929 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -174.646 Base-Backbone interact. energy: -2.058 local terms energy: -200.687464 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -30.589 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -509.765556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.765556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765556 (E_RNA) where: Base-Base interactions energy: -326.664 where: short stacking energy: -129.038 Base-Backbone interact. energy: -2.064 local terms energy: -181.038003 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -31.224 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -406.368946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.368946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.368946 (E_RNA) where: Base-Base interactions energy: -248.616 where: short stacking energy: -124.812 Base-Backbone interact. energy: -1.615 local terms energy: -156.138208 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -23.167 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -270.377374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.377374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.377374 (E_RNA) where: Base-Base interactions energy: -109.209 where: short stacking energy: -78.558 Base-Backbone interact. energy: -0.818 local terms energy: -160.350145 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -17.190 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -319.777470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.777470 (E_RNA) where: Base-Base interactions energy: -181.060 where: short stacking energy: -102.071 Base-Backbone interact. energy: -0.156 local terms energy: -138.561330 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -15.001 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -265.724447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.724447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.724447 (E_RNA) where: Base-Base interactions energy: -137.213 where: short stacking energy: -87.747 Base-Backbone interact. energy: 0.162 local terms energy: -128.673205 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -5.970 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -792.941995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.941995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.941995 (E_RNA) where: Base-Base interactions energy: -558.967 where: short stacking energy: -243.479 Base-Backbone interact. energy: -2.457 local terms energy: -231.518462 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -67.228 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: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -739.956400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.956400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.956400 (E_RNA) where: Base-Base interactions energy: -511.490 where: short stacking energy: -223.937 Base-Backbone interact. energy: -0.618 local terms energy: -227.848497 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -61.894 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -664.014663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.014663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.014663 (E_RNA) where: Base-Base interactions energy: -449.742 where: short stacking energy: -194.131 Base-Backbone interact. energy: 0.285 local terms energy: -214.557672 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -56.662 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: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -648.809309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.809309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.809309 (E_RNA) where: Base-Base interactions energy: -436.318 where: short stacking energy: -172.420 Base-Backbone interact. energy: -1.662 local terms energy: -210.828688 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -49.873 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -612.318962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318962 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -186.011 Base-Backbone interact. energy: -2.538 local terms energy: -209.324839 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -53.493 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -525.665114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.665114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.665114 (E_RNA) where: Base-Base interactions energy: -344.727 where: short stacking energy: -148.486 Base-Backbone interact. energy: 0.375 local terms energy: -181.313478 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -31.997 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -460.829397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.829397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.829397 (E_RNA) where: Base-Base interactions energy: -286.899 where: short stacking energy: -131.313 Base-Backbone interact. energy: -1.593 local terms energy: -172.337285 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -30.760 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: 131 Temperature: 1.250000 Total energy: -334.088870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.088870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.088870 (E_RNA) where: Base-Base interactions energy: -186.238 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.806 local terms energy: -147.044427 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -17.774 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -223.538974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.538974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.538974 (E_RNA) where: Base-Base interactions energy: -101.027 where: short stacking energy: -73.528 Base-Backbone interact. energy: -1.915 local terms energy: -120.597156 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -1.785 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -251.656179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.656179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.656179 (E_RNA) where: Base-Base interactions energy: -101.749 where: short stacking energy: -61.297 Base-Backbone interact. energy: -1.366 local terms energy: -148.541328 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -4.400 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -776.583010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.583010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.583010 (E_RNA) where: Base-Base interactions energy: -532.836 where: short stacking energy: -230.140 Base-Backbone interact. energy: -1.823 local terms energy: -241.923585 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -72.196 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -719.724491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.724491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.724491 (E_RNA) where: Base-Base interactions energy: -485.317 where: short stacking energy: -207.555 Base-Backbone interact. energy: -0.429 local terms energy: -233.978172 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -57.526 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -684.240554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.240554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.240554 (E_RNA) where: Base-Base interactions energy: -470.923 where: short stacking energy: -200.317 Base-Backbone interact. energy: -2.493 local terms energy: -210.824385 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -32.274 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -639.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.139201 (E_RNA) where: Base-Base interactions energy: -448.151 where: short stacking energy: -179.833 Base-Backbone interact. energy: -1.698 local terms energy: -189.289503 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -39.532 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -603.214871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.214871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.214871 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -185.892 Base-Backbone interact. energy: -0.797 local terms energy: -194.307497 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -55.351 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: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -554.902505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.902505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902505 (E_RNA) where: Base-Base interactions energy: -363.976 where: short stacking energy: -151.101 Base-Backbone interact. energy: -1.478 local terms energy: -189.448733 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -36.309 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -450.614381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.614381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.614381 (E_RNA) where: Base-Base interactions energy: -259.871 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.677 local terms energy: -190.066518 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -26.138 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -331.867268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.867268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.867268 (E_RNA) where: Base-Base interactions energy: -182.969 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.696 local terms energy: -148.201648 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -4.615 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -321.556223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.556223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.556223 (E_RNA) where: Base-Base interactions energy: -155.375 where: short stacking energy: -71.408 Base-Backbone interact. energy: 1.719 local terms energy: -167.901015 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -13.760 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -209.957471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.957471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.957471 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.143 local terms energy: -143.289010 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -27.030 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -780.883051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.883051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.883051 (E_RNA) where: Base-Base interactions energy: -533.019 where: short stacking energy: -234.308 Base-Backbone interact. energy: -2.188 local terms energy: -245.675935 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -68.066 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -712.496249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.496249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.496249 (E_RNA) where: Base-Base interactions energy: -488.361 where: short stacking energy: -219.295 Base-Backbone interact. energy: -0.722 local terms energy: -223.412608 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -62.847 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -689.296821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.296821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.296821 (E_RNA) where: Base-Base interactions energy: -459.483 where: short stacking energy: -192.770 Base-Backbone interact. energy: -1.937 local terms energy: -227.877245 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -57.693 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -641.559196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.559196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.559196 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -192.520 Base-Backbone interact. energy: -3.040 local terms energy: -222.735505 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -55.156 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -609.149870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.149870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149870 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -185.485 Base-Backbone interact. energy: 1.204 local terms energy: -186.747804 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -40.647 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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -547.399205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.399205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.399205 (E_RNA) where: Base-Base interactions energy: -359.947 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.968 local terms energy: -186.483415 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -45.956 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -494.869515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.869515 (E_RNA) where: Base-Base interactions energy: -310.558 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.743 local terms energy: -183.567692 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -40.467 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -344.223401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.223401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.223401 (E_RNA) where: Base-Base interactions energy: -190.813 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.967 local terms energy: -152.443707 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -11.156 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -297.303562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.303562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.303562 (E_RNA) where: Base-Base interactions energy: -164.919 where: short stacking energy: -71.061 Base-Backbone interact. energy: -0.125 local terms energy: -132.259533 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: 4.243 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -227.412066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.412066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.412066 (E_RNA) where: Base-Base interactions energy: -100.343 where: short stacking energy: -84.295 Base-Backbone interact. energy: 0.567 local terms energy: -127.635652 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -5.796 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -792.510590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.510590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.510590 (E_RNA) where: Base-Base interactions energy: -540.809 where: short stacking energy: -229.305 Base-Backbone interact. energy: -1.964 local terms energy: -249.737628 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -71.106 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -725.734717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.734717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.734717 (E_RNA) where: Base-Base interactions energy: -492.449 where: short stacking energy: -195.227 Base-Backbone interact. energy: -0.820 local terms energy: -232.465663 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -55.774 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -700.395262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.395262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.395262 (E_RNA) where: Base-Base interactions energy: -484.640 where: short stacking energy: -216.996 Base-Backbone interact. energy: -1.105 local terms energy: -214.650271 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -58.778 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -606.221793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.221793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221793 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -181.606 Base-Backbone interact. energy: -1.222 local terms energy: -218.781681 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -47.836 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -621.744078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.744078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.744078 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -175.365 Base-Backbone interact. energy: -2.373 local terms energy: -205.223140 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -38.926 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -496.073921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.073921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.073921 (E_RNA) where: Base-Base interactions energy: -315.418 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.154 local terms energy: -180.501115 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -41.430 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: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -491.307578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.307578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.307578 (E_RNA) where: Base-Base interactions energy: -301.919 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.702 local terms energy: -188.686758 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -30.201 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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -316.101591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.101591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.101591 (E_RNA) where: Base-Base interactions energy: -162.315 where: short stacking energy: -87.610 Base-Backbone interact. energy: -0.664 local terms energy: -153.122143 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -9.380 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -272.292568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.292568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.292568 (E_RNA) where: Base-Base interactions energy: -131.071 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.109 local terms energy: -141.112613 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: 1.852 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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -200.271631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.271631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.271631 (E_RNA) where: Base-Base interactions energy: -78.252 where: short stacking energy: -72.698 Base-Backbone interact. energy: 1.063 local terms energy: -123.083079 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -1.201 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -783.380011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.380011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.380011 (E_RNA) where: Base-Base interactions energy: -527.064 where: short stacking energy: -218.347 Base-Backbone interact. energy: -0.919 local terms energy: -255.397175 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -69.568 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -741.612926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.612926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.612926 (E_RNA) where: Base-Base interactions energy: -497.849 where: short stacking energy: -203.425 Base-Backbone interact. energy: -0.405 local terms energy: -243.358822 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -64.141 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -692.362491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.362491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.362491 (E_RNA) where: Base-Base interactions energy: -465.580 where: short stacking energy: -191.987 Base-Backbone interact. energy: -1.714 local terms energy: -225.068602 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -47.109 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -638.156870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.156870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.156870 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -178.009 Base-Backbone interact. energy: -0.324 local terms energy: -201.939998 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -44.249 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -574.650906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.650906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650906 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.485 local terms energy: -211.820546 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -34.403 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -531.534866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.534866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534866 (E_RNA) where: Base-Base interactions energy: -334.838 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.622 local terms energy: -196.074791 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -38.520 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -502.517183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.517183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.517183 (E_RNA) where: Base-Base interactions energy: -315.478 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.503 local terms energy: -186.536007 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -35.521 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -299.085303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.085303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.085303 (E_RNA) where: Base-Base interactions energy: -158.342 where: short stacking energy: -95.558 Base-Backbone interact. energy: 0.352 local terms energy: -141.095224 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -9.538 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -302.402733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.402733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.402733 (E_RNA) where: Base-Base interactions energy: -152.633 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.362 local terms energy: -149.407573 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -13.136 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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -194.268690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.268690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.268690 (E_RNA) where: Base-Base interactions energy: -68.848 where: short stacking energy: -47.495 Base-Backbone interact. energy: 1.870 local terms energy: -127.290507 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: 9.899 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: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -775.960240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.960240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.960240 (E_RNA) where: Base-Base interactions energy: -530.335 where: short stacking energy: -222.927 Base-Backbone interact. energy: 0.129 local terms energy: -245.754597 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -68.751 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -742.315698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.315698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.315698 (E_RNA) where: Base-Base interactions energy: -517.287 where: short stacking energy: -212.804 Base-Backbone interact. energy: -1.138 local terms energy: -223.891200 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -56.726 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -702.417346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.417346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.417346 (E_RNA) where: Base-Base interactions energy: -478.151 where: short stacking energy: -220.806 Base-Backbone interact. energy: -1.463 local terms energy: -222.803617 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -60.925 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -659.282829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.282829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.282829 (E_RNA) where: Base-Base interactions energy: -453.055 where: short stacking energy: -183.720 Base-Backbone interact. energy: -0.797 local terms energy: -205.430298 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -48.190 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: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -588.309619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309619 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -175.416 Base-Backbone interact. energy: 1.239 local terms energy: -191.549473 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -35.350 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -550.579922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579922 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -167.103 Base-Backbone interact. energy: -2.311 local terms energy: -166.172350 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -39.210 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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -468.830829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.830829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.830829 (E_RNA) where: Base-Base interactions energy: -307.407 where: short stacking energy: -156.509 Base-Backbone interact. energy: 2.085 local terms energy: -163.508673 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -37.982 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -282.073960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.073960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.073960 (E_RNA) where: Base-Base interactions energy: -132.785 where: short stacking energy: -80.192 Base-Backbone interact. energy: -0.638 local terms energy: -148.650685 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -5.419 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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -299.111977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.111977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.111977 (E_RNA) where: Base-Base interactions energy: -152.782 where: short stacking energy: -92.255 Base-Backbone interact. energy: 5.059 local terms energy: -151.388679 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -11.417 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -200.560740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.560740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.560740 (E_RNA) where: Base-Base interactions energy: -78.072 where: short stacking energy: -64.402 Base-Backbone interact. energy: 1.357 local terms energy: -123.845561 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: 6.854 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -755.144524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.144524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.144524 (E_RNA) where: Base-Base interactions energy: -509.999 where: short stacking energy: -229.683 Base-Backbone interact. energy: -0.288 local terms energy: -244.857422 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -65.924 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -738.025817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.025817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.025817 (E_RNA) where: Base-Base interactions energy: -503.465 where: short stacking energy: -208.796 Base-Backbone interact. energy: -3.112 local terms energy: -231.448164 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -59.691 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -698.837052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.837052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.837052 (E_RNA) where: Base-Base interactions energy: -468.859 where: short stacking energy: -219.627 Base-Backbone interact. energy: 0.129 local terms energy: -230.107157 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -58.101 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -658.557362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.557362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.557362 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -186.566 Base-Backbone interact. energy: -1.493 local terms energy: -214.258569 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -32.740 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -579.041697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041697 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -173.849 Base-Backbone interact. energy: 3.037 local terms energy: -193.937416 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -47.565 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: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -587.130156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130156 (E_RNA) where: Base-Base interactions energy: -377.737 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.676 local terms energy: -208.717419 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -46.696 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -494.843306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.843306 (E_RNA) where: Base-Base interactions energy: -323.778 where: short stacking energy: -144.564 Base-Backbone interact. energy: -1.921 local terms energy: -169.144235 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -29.160 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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -340.695781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.695781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.695781 (E_RNA) where: Base-Base interactions energy: -170.672 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.944 local terms energy: -169.079114 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -13.093 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -257.928914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.928914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.928914 (E_RNA) where: Base-Base interactions energy: -116.317 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.669 local terms energy: -140.943058 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -21.071 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -216.420311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.420311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.420311 (E_RNA) where: Base-Base interactions energy: -77.731 where: short stacking energy: -65.856 Base-Backbone interact. energy: 0.359 local terms energy: -139.047954 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -3.484 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: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -762.852300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.852300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.852300 (E_RNA) where: Base-Base interactions energy: -509.828 where: short stacking energy: -206.271 Base-Backbone interact. energy: -0.690 local terms energy: -252.333927 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -68.916 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -738.158024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.158024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.158024 (E_RNA) where: Base-Base interactions energy: -518.629 where: short stacking energy: -206.711 Base-Backbone interact. energy: -2.200 local terms energy: -217.328581 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -56.050 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -683.578356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.578356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.578356 (E_RNA) where: Base-Base interactions energy: -462.793 where: short stacking energy: -188.656 Base-Backbone interact. energy: -1.224 local terms energy: -219.561603 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -53.358 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -707.548529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.548529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.548529 (E_RNA) where: Base-Base interactions energy: -495.462 where: short stacking energy: -221.305 Base-Backbone interact. energy: -0.064 local terms energy: -212.022668 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -53.897 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -613.363175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.363175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363175 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -190.418 Base-Backbone interact. energy: -0.191 local terms energy: -190.861137 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -50.814 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -554.608496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608496 (E_RNA) where: Base-Base interactions energy: -363.230 where: short stacking energy: -163.960 Base-Backbone interact. energy: 1.211 local terms energy: -192.589141 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -37.990 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -493.816906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.816906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816906 (E_RNA) where: Base-Base interactions energy: -312.161 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.955 local terms energy: -180.701020 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -19.008 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -319.553507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.553507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.553507 (E_RNA) where: Base-Base interactions energy: -168.854 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.379 local terms energy: -150.320595 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -5.618 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -272.804522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.804522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.804522 (E_RNA) where: Base-Base interactions energy: -135.973 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.407 local terms energy: -136.425020 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -1.066 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -222.275026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.275026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.275026 (E_RNA) where: Base-Base interactions energy: -87.705 where: short stacking energy: -73.036 Base-Backbone interact. energy: -1.162 local terms energy: -133.407872 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: 0.783 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -772.860925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.860925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.860925 (E_RNA) where: Base-Base interactions energy: -528.277 where: short stacking energy: -225.798 Base-Backbone interact. energy: -0.827 local terms energy: -243.756989 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -67.088 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -743.985333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.985333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.985333 (E_RNA) where: Base-Base interactions energy: -512.979 where: short stacking energy: -216.281 Base-Backbone interact. energy: 0.507 local terms energy: -231.512911 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -59.074 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -658.798697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.798697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.798697 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -171.522 Base-Backbone interact. energy: -1.108 local terms energy: -211.827183 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -50.322 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -682.482818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.482818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.482818 (E_RNA) where: Base-Base interactions energy: -465.058 where: short stacking energy: -203.151 Base-Backbone interact. energy: 2.328 local terms energy: -219.753014 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -56.878 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: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -573.934445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934445 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.720 local terms energy: -186.541003 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -39.930 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -527.398848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.398848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398848 (E_RNA) where: Base-Base interactions energy: -336.019 where: short stacking energy: -155.704 Base-Backbone interact. energy: -2.095 local terms energy: -189.284976 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -35.549 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -503.274694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.274694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.274694 (E_RNA) where: Base-Base interactions energy: -321.279 where: short stacking energy: -131.533 Base-Backbone interact. energy: -0.216 local terms energy: -181.779845 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -28.252 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -309.496129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.496129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.496129 (E_RNA) where: Base-Base interactions energy: -178.642 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.184 local terms energy: -130.669622 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -13.330 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -305.590567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.590567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.590567 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -90.343 Base-Backbone interact. energy: -1.441 local terms energy: -123.083806 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: 3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -206.102016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.102016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.102016 (E_RNA) where: Base-Base interactions energy: -74.504 where: short stacking energy: -74.089 Base-Backbone interact. energy: -0.929 local terms energy: -130.668932 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -10.017 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -777.240506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.240506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.240506 (E_RNA) where: Base-Base interactions energy: -521.099 where: short stacking energy: -229.562 Base-Backbone interact. energy: -0.860 local terms energy: -255.281555 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -753.520215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.520215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.520215 (E_RNA) where: Base-Base interactions energy: -523.466 where: short stacking energy: -226.107 Base-Backbone interact. energy: -2.393 local terms energy: -227.660839 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -59.304 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: 140 Temperature: 1.000000 Total energy: -691.951658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.951658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.951658 (E_RNA) where: Base-Base interactions energy: -470.251 where: short stacking energy: -169.864 Base-Backbone interact. energy: -1.588 local terms energy: -220.113133 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -54.547 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -666.753947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.753947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.753947 (E_RNA) where: Base-Base interactions energy: -453.863 where: short stacking energy: -204.337 Base-Backbone interact. energy: -0.679 local terms energy: -212.211925 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -51.335 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -574.837870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837870 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.304 local terms energy: -189.636357 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -558.445719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445719 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -174.953 Base-Backbone interact. energy: 2.782 local terms energy: -199.846070 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -38.295 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -495.823731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.823731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.823731 (E_RNA) where: Base-Base interactions energy: -334.764 where: short stacking energy: -142.830 Base-Backbone interact. energy: 2.481 local terms energy: -163.540372 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -28.416 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -306.198891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.198891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.198891 (E_RNA) where: Base-Base interactions energy: -160.231 where: short stacking energy: -102.131 Base-Backbone interact. energy: -1.254 local terms energy: -144.714097 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -20.270 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: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -201.483001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.483001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.483001 (E_RNA) where: Base-Base interactions energy: -76.545 where: short stacking energy: -66.535 Base-Backbone interact. energy: -1.201 local terms energy: -123.737337 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -19.111 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: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -207.090169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.090169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.090169 (E_RNA) where: Base-Base interactions energy: -73.529 where: short stacking energy: -59.481 Base-Backbone interact. energy: 0.296 local terms energy: -133.857871 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: 0.993 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -768.489582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.489582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.489582 (E_RNA) where: Base-Base interactions energy: -526.946 where: short stacking energy: -235.087 Base-Backbone interact. energy: 0.148 local terms energy: -241.691621 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -35.155 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -752.274669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.274669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.274669 (E_RNA) where: Base-Base interactions energy: -525.259 where: short stacking energy: -228.543 Base-Backbone interact. energy: -3.392 local terms energy: -223.623733 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -55.142 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: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -684.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.142036 (E_RNA) where: Base-Base interactions energy: -467.115 where: short stacking energy: -209.433 Base-Backbone interact. energy: -0.258 local terms energy: -216.768767 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -57.320 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -671.342764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.342764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.342764 (E_RNA) where: Base-Base interactions energy: -458.126 where: short stacking energy: -217.063 Base-Backbone interact. energy: -0.344 local terms energy: -212.873016 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -54.375 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -623.215759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.215759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.215759 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.617 local terms energy: -191.008212 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.705 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -543.479449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.479449 (E_RNA) where: Base-Base interactions energy: -358.653 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.093 local terms energy: -184.733224 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -38.891 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: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -464.567847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.567847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.567847 (E_RNA) where: Base-Base interactions energy: -282.774 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.803 local terms energy: -180.991488 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -27.592 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -310.975703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.975703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.975703 (E_RNA) where: Base-Base interactions energy: -163.007 where: short stacking energy: -86.769 Base-Backbone interact. energy: -0.522 local terms energy: -147.447092 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -6.264 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: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -243.256777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.256777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.256777 (E_RNA) where: Base-Base interactions energy: -100.828 where: short stacking energy: -79.190 Base-Backbone interact. energy: -0.529 local terms energy: -141.899806 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -17.225 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: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -205.694006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.694006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.694006 (E_RNA) where: Base-Base interactions energy: -78.319 where: short stacking energy: -60.281 Base-Backbone interact. energy: -0.195 local terms energy: -127.180019 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: 6.410 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: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -781.821164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.821164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.821164 (E_RNA) where: Base-Base interactions energy: -518.453 where: short stacking energy: -218.731 Base-Backbone interact. energy: -1.618 local terms energy: -261.750472 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -74.169 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -734.674193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.674193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.674193 (E_RNA) where: Base-Base interactions energy: -494.813 where: short stacking energy: -198.046 Base-Backbone interact. energy: -0.820 local terms energy: -239.041308 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -60.994 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -723.435746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.435746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.435746 (E_RNA) where: Base-Base interactions energy: -490.299 where: short stacking energy: -219.539 Base-Backbone interact. energy: -1.243 local terms energy: -231.893862 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -31.067 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -694.124788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.124788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.124788 (E_RNA) where: Base-Base interactions energy: -484.034 where: short stacking energy: -216.695 Base-Backbone interact. energy: -1.429 local terms energy: -208.662328 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -57.531 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -609.174377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.174377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174377 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.534 local terms energy: -203.688429 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -43.745 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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -560.128132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128132 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -175.304 Base-Backbone interact. energy: 0.755 local terms energy: -194.228212 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -41.968 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -448.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.028372 (E_RNA) where: Base-Base interactions energy: -269.412 where: short stacking energy: -121.448 Base-Backbone interact. energy: -1.269 local terms energy: -177.347303 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -26.193 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -302.189309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.189309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.189309 (E_RNA) where: Base-Base interactions energy: -155.901 where: short stacking energy: -102.909 Base-Backbone interact. energy: -1.137 local terms energy: -145.150587 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -15.361 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: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -221.729498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.729498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.729498 (E_RNA) where: Base-Base interactions energy: -89.461 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.539 local terms energy: -131.728861 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: 5.798 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -204.186992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.186992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.186992 (E_RNA) where: Base-Base interactions energy: -74.212 where: short stacking energy: -51.520 Base-Backbone interact. energy: 1.451 local terms energy: -131.425657 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 2.986 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: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -778.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.964014 (E_RNA) where: Base-Base interactions energy: -520.798 where: short stacking energy: -228.518 Base-Backbone interact. energy: -2.821 local terms energy: -255.345115 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -72.039 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -737.363529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.363529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.363529 (E_RNA) where: Base-Base interactions energy: -502.492 where: short stacking energy: -224.301 Base-Backbone interact. energy: -0.986 local terms energy: -233.885610 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -63.752 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -734.314359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.314359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.314359 (E_RNA) where: Base-Base interactions energy: -507.038 where: short stacking energy: -198.574 Base-Backbone interact. energy: -0.383 local terms energy: -226.893157 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -59.855 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: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -681.168770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.168770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.168770 (E_RNA) where: Base-Base interactions energy: -472.887 where: short stacking energy: -195.366 Base-Backbone interact. energy: -0.453 local terms energy: -207.828802 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -23.505 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -589.551776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551776 (E_RNA) where: Base-Base interactions energy: -375.912 where: short stacking energy: -163.234 Base-Backbone interact. energy: -1.265 local terms energy: -212.374167 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -48.059 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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -586.560889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560889 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -164.404 Base-Backbone interact. energy: -1.975 local terms energy: -203.956479 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -508.379650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.379650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.379650 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.882 local terms energy: -176.088625 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -32.131 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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -292.240537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.240537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.240537 (E_RNA) where: Base-Base interactions energy: -152.690 where: short stacking energy: -103.546 Base-Backbone interact. energy: -1.255 local terms energy: -138.295637 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -15.040 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -227.361129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.361129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.361129 (E_RNA) where: Base-Base interactions energy: -91.744 where: short stacking energy: -74.591 Base-Backbone interact. energy: -0.268 local terms energy: -135.349009 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -7.272 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -223.891784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.891784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.891784 (E_RNA) where: Base-Base interactions energy: -91.351 where: short stacking energy: -81.359 Base-Backbone interact. energy: 3.935 local terms energy: -136.475124 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -0.858 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -775.487966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.487966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.487966 (E_RNA) where: Base-Base interactions energy: -540.274 where: short stacking energy: -240.170 Base-Backbone interact. energy: -1.451 local terms energy: -233.762917 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -69.252 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -711.814212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.814212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.814212 (E_RNA) where: Base-Base interactions energy: -484.365 where: short stacking energy: -198.939 Base-Backbone interact. energy: -1.180 local terms energy: -226.269378 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -55.356 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -730.875920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.875920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.875920 (E_RNA) where: Base-Base interactions energy: -505.352 where: short stacking energy: -210.296 Base-Backbone interact. energy: -1.665 local terms energy: -223.859128 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -58.153 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -653.079211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.079211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.079211 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -183.582 Base-Backbone interact. energy: -1.985 local terms energy: -225.526529 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -52.405 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -612.290469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.290469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.290469 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.406 local terms energy: -208.677160 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -48.655 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -562.568954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.568954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.568954 (E_RNA) where: Base-Base interactions energy: -370.642 where: short stacking energy: -179.187 Base-Backbone interact. energy: -0.698 local terms energy: -191.229078 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -46.922 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -529.099379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099379 (E_RNA) where: Base-Base interactions energy: -334.995 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.191 local terms energy: -193.912670 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -44.138 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -291.149116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.149116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.149116 (E_RNA) where: Base-Base interactions energy: -139.412 where: short stacking energy: -93.009 Base-Backbone interact. energy: -0.393 local terms energy: -151.343983 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -11.388 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: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -225.746024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.746024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.746024 (E_RNA) where: Base-Base interactions energy: -101.249 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.971 local terms energy: -123.526021 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: 5.571 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -209.697199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.697199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.697199 (E_RNA) where: Base-Base interactions energy: -83.289 where: short stacking energy: -57.225 Base-Backbone interact. energy: 0.288 local terms energy: -126.695960 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: 7.676 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -792.898734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.898734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.898734 (E_RNA) where: Base-Base interactions energy: -545.141 where: short stacking energy: -239.897 Base-Backbone interact. energy: 1.090 local terms energy: -248.847565 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -70.677 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -757.512483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.512483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.512483 (E_RNA) where: Base-Base interactions energy: -528.052 where: short stacking energy: -217.576 Base-Backbone interact. energy: -1.704 local terms energy: -227.755663 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.000 (S_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: 145 Temperature: 1.000000 Total energy: -713.498363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.498363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.498363 (E_RNA) where: Base-Base interactions energy: -481.391 where: short stacking energy: -218.331 Base-Backbone interact. energy: -0.023 local terms energy: -232.084937 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -64.950 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: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -682.646317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.646317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.646317 (E_RNA) where: Base-Base interactions energy: -468.972 where: short stacking energy: -199.804 Base-Backbone interact. energy: -0.809 local terms energy: -212.865361 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.377 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -588.657590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.657590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657590 (E_RNA) where: Base-Base interactions energy: -390.874 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.650 local terms energy: -197.134209 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -50.033 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -560.426503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426503 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.368 local terms energy: -185.444871 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -42.194 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -491.443929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.443929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.443929 (E_RNA) where: Base-Base interactions energy: -312.106 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.348 local terms energy: -178.990261 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -17.935 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -292.512970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.512970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.512970 (E_RNA) where: Base-Base interactions energy: -150.700 where: short stacking energy: -80.385 Base-Backbone interact. energy: 0.345 local terms energy: -142.158006 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: 1.766 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: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -214.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.469558 (E_RNA) where: Base-Base interactions energy: -81.191 where: short stacking energy: -59.930 Base-Backbone interact. energy: 2.376 local terms energy: -135.654799 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: 5.853 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -217.631869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.631869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.631869 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -66.727 Base-Backbone interact. energy: -1.635 local terms energy: -143.965582 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -8.186 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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -785.523436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.523436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.523436 (E_RNA) where: Base-Base interactions energy: -526.982 where: short stacking energy: -231.157 Base-Backbone interact. energy: -0.287 local terms energy: -258.253872 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -79.303 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -732.523672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.523672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.523672 (E_RNA) where: Base-Base interactions energy: -498.655 where: short stacking energy: -215.341 Base-Backbone interact. energy: -1.862 local terms energy: -232.006547 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -54.263 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -714.743756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.743756 (E_RNA) where: Base-Base interactions energy: -479.819 where: short stacking energy: -207.299 Base-Backbone interact. energy: -0.890 local terms energy: -234.035405 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -62.357 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: 146 Temperature: 1.050000 Total energy: -660.585323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.585323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.585323 (E_RNA) where: Base-Base interactions energy: -456.300 where: short stacking energy: -188.372 Base-Backbone interact. energy: -1.559 local terms energy: -202.726218 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.529 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -596.524476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524476 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -175.535 Base-Backbone interact. energy: -0.334 local terms energy: -202.685651 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -42.397 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -558.290197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290197 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.027 local terms energy: -173.552772 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -43.410 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -479.397384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.397384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397384 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -129.445 Base-Backbone interact. energy: -2.748 local terms energy: -168.834935 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -29.784 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -309.640656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.640656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.640656 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -84.119 Base-Backbone interact. energy: 0.081 local terms energy: -156.463807 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -2.948 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -231.625701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625701 (E_RNA) where: Base-Base interactions energy: -94.097 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.055 local terms energy: -137.474059 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -21.229 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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -192.637515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.637515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.637515 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -40.403 Base-Backbone interact. energy: -1.024 local terms energy: -144.797453 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: 8.041 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -791.568128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.568128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.568128 (E_RNA) where: Base-Base interactions energy: -535.260 where: short stacking energy: -231.464 Base-Backbone interact. energy: -0.367 local terms energy: -255.941040 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -75.409 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -743.411451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.411451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.411451 (E_RNA) where: Base-Base interactions energy: -512.834 where: short stacking energy: -230.611 Base-Backbone interact. energy: -0.284 local terms energy: -230.293096 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -64.520 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -728.274920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.274920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.274920 (E_RNA) where: Base-Base interactions energy: -499.316 where: short stacking energy: -215.970 Base-Backbone interact. energy: -1.519 local terms energy: -227.439955 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -62.019 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -671.789949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.789949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.789949 (E_RNA) where: Base-Base interactions energy: -461.266 where: short stacking energy: -188.045 Base-Backbone interact. energy: -1.429 local terms energy: -209.095026 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -55.996 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -614.964938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.964938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.964938 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -192.407 Base-Backbone interact. energy: -0.780 local terms energy: -202.294014 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.769 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -520.894316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.894316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894316 (E_RNA) where: Base-Base interactions energy: -326.552 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.434 local terms energy: -193.908090 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -37.230 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -479.462964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.462964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.462964 (E_RNA) where: Base-Base interactions energy: -306.451 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.272 local terms energy: -172.739975 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -21.036 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -304.276930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.276930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.276930 (E_RNA) where: Base-Base interactions energy: -159.779 where: short stacking energy: -86.658 Base-Backbone interact. energy: -1.545 local terms energy: -142.952727 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -3.923 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -214.053115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.053115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.053115 (E_RNA) where: Base-Base interactions energy: -88.856 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.174 local terms energy: -125.022899 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: 11.913 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -214.042466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.042466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.042466 (E_RNA) where: Base-Base interactions energy: -89.999 where: short stacking energy: -63.955 Base-Backbone interact. energy: 0.142 local terms energy: -124.185053 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: 2.789 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -775.638343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.638343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.638343 (E_RNA) where: Base-Base interactions energy: -523.263 where: short stacking energy: -221.609 Base-Backbone interact. energy: -1.474 local terms energy: -250.901397 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -73.264 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -727.565451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.565451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.565451 (E_RNA) where: Base-Base interactions energy: -490.794 where: short stacking energy: -222.050 Base-Backbone interact. energy: -2.429 local terms energy: -234.342879 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -61.370 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -668.441146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.441146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.441146 (E_RNA) where: Base-Base interactions energy: -458.632 where: short stacking energy: -211.332 Base-Backbone interact. energy: -1.720 local terms energy: -208.089832 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -62.953 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -699.491425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.491425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.491425 (E_RNA) where: Base-Base interactions energy: -490.597 where: short stacking energy: -213.906 Base-Backbone interact. energy: -2.569 local terms energy: -206.325433 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -63.320 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -602.494037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494037 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -186.534 Base-Backbone interact. energy: -1.777 local terms energy: -209.032943 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -48.710 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -510.775939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.775939 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -151.517 Base-Backbone interact. energy: 0.354 local terms energy: -185.134262 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -34.776 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -450.712558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.712558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.712558 (E_RNA) where: Base-Base interactions energy: -273.925 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.911 local terms energy: -175.877029 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -33.347 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -306.219270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.219270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.219270 (E_RNA) where: Base-Base interactions energy: -158.306 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.572 local terms energy: -147.341410 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -9.511 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -218.156549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.156549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.156549 (E_RNA) where: Base-Base interactions energy: -93.311 where: short stacking energy: -71.792 Base-Backbone interact. energy: 0.177 local terms energy: -125.022406 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: 5.214 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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -218.446591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.446591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.446591 (E_RNA) where: Base-Base interactions energy: -79.702 where: short stacking energy: -73.523 Base-Backbone interact. energy: -0.271 local terms energy: -138.473104 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -0.202 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -784.030065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.030065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.030065 (E_RNA) where: Base-Base interactions energy: -545.244 where: short stacking energy: -234.714 Base-Backbone interact. energy: -0.017 local terms energy: -238.768210 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -68.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -729.277817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.277817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.277817 (E_RNA) where: Base-Base interactions energy: -482.596 where: short stacking energy: -219.029 Base-Backbone interact. energy: -0.070 local terms energy: -246.612428 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -62.087 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -684.935237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.935237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.935237 (E_RNA) where: Base-Base interactions energy: -460.568 where: short stacking energy: -201.493 Base-Backbone interact. energy: 2.661 local terms energy: -227.028537 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -53.395 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: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -720.101094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.101094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.101094 (E_RNA) where: Base-Base interactions energy: -493.067 where: short stacking energy: -207.587 Base-Backbone interact. energy: -1.408 local terms energy: -225.626073 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -34.131 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -600.721694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721694 (E_RNA) where: Base-Base interactions energy: -401.561 where: short stacking energy: -189.849 Base-Backbone interact. energy: -0.354 local terms energy: -198.806788 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -22.843 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -494.466411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.466411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.466411 (E_RNA) where: Base-Base interactions energy: -312.389 where: short stacking energy: -148.784 Base-Backbone interact. energy: 2.193 local terms energy: -184.270827 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -35.358 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -462.052582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.052582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052582 (E_RNA) where: Base-Base interactions energy: -285.971 where: short stacking energy: -137.751 Base-Backbone interact. energy: -0.129 local terms energy: -175.952822 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -26.668 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -311.450269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.450269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.450269 (E_RNA) where: Base-Base interactions energy: -166.646 where: short stacking energy: -85.545 Base-Backbone interact. energy: -0.114 local terms energy: -144.690130 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -11.597 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -223.102998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.102998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.102998 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -58.843 Base-Backbone interact. energy: 1.342 local terms energy: -154.381886 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -5.874 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -215.768715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.768715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.768715 (E_RNA) where: Base-Base interactions energy: -84.297 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.969 local terms energy: -130.502926 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: 5.034 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -766.636474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.636474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.636474 (E_RNA) where: Base-Base interactions energy: -522.262 where: short stacking energy: -231.994 Base-Backbone interact. energy: -0.709 local terms energy: -243.666028 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -72.330 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: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -723.463032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.463032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.463032 (E_RNA) where: Base-Base interactions energy: -492.154 where: short stacking energy: -207.420 Base-Backbone interact. energy: -1.745 local terms energy: -229.564197 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -56.811 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -720.733499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.733499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.733499 (E_RNA) where: Base-Base interactions energy: -496.607 where: short stacking energy: -220.255 Base-Backbone interact. energy: -0.247 local terms energy: -223.880066 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -63.718 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -659.034807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.034807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.034807 (E_RNA) where: Base-Base interactions energy: -456.043 where: short stacking energy: -202.534 Base-Backbone interact. energy: -1.783 local terms energy: -201.209109 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -56.446 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: 150 Temperature: 1.100000 Total energy: -596.390460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390460 (E_RNA) where: Base-Base interactions energy: -389.631 where: short stacking energy: -169.232 Base-Backbone interact. energy: -1.143 local terms energy: -205.616677 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -47.437 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -505.747974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.747974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.747974 (E_RNA) where: Base-Base interactions energy: -330.553 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.697 local terms energy: -174.498523 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -40.937 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -480.618712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.618712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618712 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -151.615 Base-Backbone interact. energy: -1.129 local terms energy: -180.619731 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -38.599 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -320.975298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.975298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.975298 (E_RNA) where: Base-Base interactions energy: -172.314 where: short stacking energy: -88.799 Base-Backbone interact. energy: -0.431 local terms energy: -148.230492 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -14.920 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -214.800200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.800200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.800200 (E_RNA) where: Base-Base interactions energy: -61.823 where: short stacking energy: -45.283 Base-Backbone interact. energy: -0.339 local terms energy: -152.638349 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: 0.486 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -200.099328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.099328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.099328 (E_RNA) where: Base-Base interactions energy: -58.347 where: short stacking energy: -54.758 Base-Backbone interact. energy: 0.637 local terms energy: -142.389157 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -32.825 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -774.708199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.708199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.708199 (E_RNA) where: Base-Base interactions energy: -533.478 where: short stacking energy: -235.682 Base-Backbone interact. energy: -1.538 local terms energy: -239.691949 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -68.746 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -751.423828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.423828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.423828 (E_RNA) where: Base-Base interactions energy: -517.976 where: short stacking energy: -216.805 Base-Backbone interact. energy: -1.139 local terms energy: -232.309168 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -61.336 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: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -703.104631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.104631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.104631 (E_RNA) where: Base-Base interactions energy: -483.125 where: short stacking energy: -214.128 Base-Backbone interact. energy: -0.511 local terms energy: -219.468598 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -29.966 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -653.950971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.950971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.950971 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -178.919 Base-Backbone interact. energy: -1.425 local terms energy: -222.401156 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -56.012 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -617.243206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.243206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.243206 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.428 local terms energy: -193.040369 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -36.264 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -532.115619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.115619 (E_RNA) where: Base-Base interactions energy: -335.970 where: short stacking energy: -163.891 Base-Backbone interact. energy: -1.064 local terms energy: -195.081494 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -44.603 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -489.691484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.691484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.691484 (E_RNA) where: Base-Base interactions energy: -310.847 where: short stacking energy: -118.532 Base-Backbone interact. energy: -1.876 local terms energy: -176.968451 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -24.538 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -372.229368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.229368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.229368 (E_RNA) where: Base-Base interactions energy: -229.179 where: short stacking energy: -94.820 Base-Backbone interact. energy: -1.317 local terms energy: -141.733393 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -14.136 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -231.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.485486 (E_RNA) where: Base-Base interactions energy: -89.427 where: short stacking energy: -79.666 Base-Backbone interact. energy: 1.161 local terms energy: -143.218969 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -9.259 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -208.187810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.187810 (E_RNA) where: Base-Base interactions energy: -83.494 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.326 local terms energy: -124.367731 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: 2.646 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -780.986832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.986832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.986832 (E_RNA) where: Base-Base interactions energy: -530.102 where: short stacking energy: -229.490 Base-Backbone interact. energy: -1.184 local terms energy: -249.700702 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -72.285 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -756.200896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.200896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.200896 (E_RNA) where: Base-Base interactions energy: -513.298 where: short stacking energy: -235.631 Base-Backbone interact. energy: -1.061 local terms energy: -241.841832 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -63.646 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -713.644458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.644458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.644458 (E_RNA) where: Base-Base interactions energy: -497.707 where: short stacking energy: -223.506 Base-Backbone interact. energy: 1.798 local terms energy: -217.735017 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -675.016103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.016103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.016103 (E_RNA) where: Base-Base interactions energy: -462.036 where: short stacking energy: -213.275 Base-Backbone interact. energy: -0.576 local terms energy: -212.404140 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -55.145 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.703598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.703598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703598 (E_RNA) where: Base-Base interactions energy: -391.165 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.181 local terms energy: -187.358027 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -35.766 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -559.338263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338263 (E_RNA) where: Base-Base interactions energy: -360.677 where: short stacking energy: -164.518 Base-Backbone interact. energy: 1.313 local terms energy: -199.973973 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -50.970 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -508.971014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.971014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.971014 (E_RNA) where: Base-Base interactions energy: -327.900 where: short stacking energy: -141.708 Base-Backbone interact. energy: -3.701 local terms energy: -177.370662 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -29.572 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: 152 Temperature: 1.250000 Total energy: -359.963929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.963929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.963929 (E_RNA) where: Base-Base interactions energy: -230.081 where: short stacking energy: -123.411 Base-Backbone interact. energy: 1.433 local terms energy: -131.315944 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -10.344 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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -231.907928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.907928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.907928 (E_RNA) where: Base-Base interactions energy: -105.756 where: short stacking energy: -83.260 Base-Backbone interact. energy: 3.145 local terms energy: -129.296958 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -0.356 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: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -229.719140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.719140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.719140 (E_RNA) where: Base-Base interactions energy: -111.795 where: short stacking energy: -73.910 Base-Backbone interact. energy: 6.770 local terms energy: -124.694715 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: 6.554 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -778.752097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.752097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.752097 (E_RNA) where: Base-Base interactions energy: -526.488 where: short stacking energy: -232.282 Base-Backbone interact. energy: -2.065 local terms energy: -250.199226 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -76.161 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -737.385753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.385753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.385753 (E_RNA) where: Base-Base interactions energy: -505.789 where: short stacking energy: -233.166 Base-Backbone interact. energy: -1.893 local terms energy: -229.703954 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -64.923 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -726.682442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.682442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.682442 (E_RNA) where: Base-Base interactions energy: -508.787 where: short stacking energy: -224.340 Base-Backbone interact. energy: 0.847 local terms energy: -218.742831 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -664.187147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.187147 (E_RNA) where: Base-Base interactions energy: -449.552 where: short stacking energy: -205.873 Base-Backbone interact. energy: -2.132 local terms energy: -212.503016 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -56.241 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -592.504023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504023 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.881 local terms energy: -197.807545 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -45.690 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: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -524.509385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.509385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.509385 (E_RNA) where: Base-Base interactions energy: -345.188 where: short stacking energy: -155.690 Base-Backbone interact. energy: 1.678 local terms energy: -180.999456 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -34.298 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -485.329888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.329888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.329888 (E_RNA) where: Base-Base interactions energy: -303.507 where: short stacking energy: -126.638 Base-Backbone interact. energy: 5.665 local terms energy: -187.487729 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -34.440 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: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -362.055709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.055709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.055709 (E_RNA) where: Base-Base interactions energy: -225.872 where: short stacking energy: -91.232 Base-Backbone interact. energy: 3.584 local terms energy: -139.768260 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -26.778 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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -238.268812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.268812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.268812 (E_RNA) where: Base-Base interactions energy: -129.291 where: short stacking energy: -68.370 Base-Backbone interact. energy: 0.788 local terms energy: -109.765696 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: 2.916 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -195.608550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.608550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.608550 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -50.656 Base-Backbone interact. energy: -0.772 local terms energy: -127.512656 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -24.561 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -769.013039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.013039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.013039 (E_RNA) where: Base-Base interactions energy: -517.263 where: short stacking energy: -227.281 Base-Backbone interact. energy: 0.469 local terms energy: -252.218590 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -70.626 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -736.358963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.358963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.358963 (E_RNA) where: Base-Base interactions energy: -501.395 where: short stacking energy: -215.983 Base-Backbone interact. energy: 0.461 local terms energy: -235.425187 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -65.348 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -726.964356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.964356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.964356 (E_RNA) where: Base-Base interactions energy: -506.929 where: short stacking energy: -231.447 Base-Backbone interact. energy: -0.129 local terms energy: -219.905826 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -57.262 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -675.281760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.281760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.281760 (E_RNA) where: Base-Base interactions energy: -458.173 where: short stacking energy: -202.271 Base-Backbone interact. energy: -1.554 local terms energy: -215.554861 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -55.168 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -600.359485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.359485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359485 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -187.809 Base-Backbone interact. energy: -0.744 local terms energy: -199.199268 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -58.069 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: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -544.955630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.955630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.955630 (E_RNA) where: Base-Base interactions energy: -345.259 where: short stacking energy: -157.071 Base-Backbone interact. energy: -1.273 local terms energy: -198.423738 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -44.808 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: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -420.047493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.047493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.047493 (E_RNA) where: Base-Base interactions energy: -238.906 where: short stacking energy: -118.954 Base-Backbone interact. energy: 0.475 local terms energy: -181.616704 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -25.802 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: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -460.583907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.583907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.583907 (E_RNA) where: Base-Base interactions energy: -294.030 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.261 local terms energy: -166.292965 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -27.946 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: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -288.447097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.447097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.447097 (E_RNA) where: Base-Base interactions energy: -161.610 where: short stacking energy: -99.894 Base-Backbone interact. energy: -2.087 local terms energy: -124.749806 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -6.982 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -204.158381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.158381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.158381 (E_RNA) where: Base-Base interactions energy: -65.520 where: short stacking energy: -62.588 Base-Backbone interact. energy: 0.523 local terms energy: -139.161323 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: 1.302 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -776.190935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.190935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.190935 (E_RNA) where: Base-Base interactions energy: -516.271 where: short stacking energy: -225.319 Base-Backbone interact. energy: -0.734 local terms energy: -259.185567 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -70.719 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -730.601296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.601296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.601296 (E_RNA) where: Base-Base interactions energy: -512.792 where: short stacking energy: -216.874 Base-Backbone interact. energy: 0.390 local terms energy: -218.199395 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -52.182 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -711.396340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.396340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.396340 (E_RNA) where: Base-Base interactions energy: -494.438 where: short stacking energy: -216.565 Base-Backbone interact. energy: -0.398 local terms energy: -216.560077 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -62.455 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -666.081569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.081569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.081569 (E_RNA) where: Base-Base interactions energy: -462.980 where: short stacking energy: -198.659 Base-Backbone interact. energy: -1.390 local terms energy: -201.711451 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -50.112 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -587.149679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.149679 (E_RNA) where: Base-Base interactions energy: -370.010 where: short stacking energy: -171.615 Base-Backbone interact. energy: -1.350 local terms energy: -215.790241 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -53.180 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -562.484979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484979 (E_RNA) where: Base-Base interactions energy: -374.374 where: short stacking energy: -160.173 Base-Backbone interact. energy: -1.033 local terms energy: -187.078712 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -46.275 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -393.170021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.170021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.170021 (E_RNA) where: Base-Base interactions energy: -226.216 where: short stacking energy: -126.843 Base-Backbone interact. energy: -1.608 local terms energy: -165.346922 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -21.438 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -448.082616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.082616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.082616 (E_RNA) where: Base-Base interactions energy: -290.019 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.620 local terms energy: -157.442891 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -23.530 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -219.952803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.952803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.952803 (E_RNA) where: Base-Base interactions energy: -79.293 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.152 local terms energy: -140.507762 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -7.415 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -201.532185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.532185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.532185 (E_RNA) where: Base-Base interactions energy: -67.946 where: short stacking energy: -50.627 Base-Backbone interact. energy: -1.179 local terms energy: -132.406712 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: 10.479 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -771.327607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.327607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.327607 (E_RNA) where: Base-Base interactions energy: -521.562 where: short stacking energy: -234.617 Base-Backbone interact. energy: -0.738 local terms energy: -249.027212 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -72.417 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -746.217106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.217106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.217106 (E_RNA) where: Base-Base interactions energy: -521.510 where: short stacking energy: -221.333 Base-Backbone interact. energy: -2.603 local terms energy: -222.103617 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -56.363 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -715.810848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.810848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.810848 (E_RNA) where: Base-Base interactions energy: -491.741 where: short stacking energy: -222.387 Base-Backbone interact. energy: -0.873 local terms energy: -223.197127 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -63.985 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -666.365235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.365235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.365235 (E_RNA) where: Base-Base interactions energy: -458.536 where: short stacking energy: -187.347 Base-Backbone interact. energy: -1.053 local terms energy: -206.775621 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -46.804 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -574.245687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.245687 (E_RNA) where: Base-Base interactions energy: -369.065 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.706 local terms energy: -204.474180 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -49.474 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -548.977797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977797 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -166.230 Base-Backbone interact. energy: 1.983 local terms energy: -186.588493 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -43.558 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -482.523882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.523882 (E_RNA) where: Base-Base interactions energy: -309.039 where: short stacking energy: -159.160 Base-Backbone interact. energy: 2.967 local terms energy: -176.451892 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -38.973 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -402.193964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.193964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.193964 (E_RNA) where: Base-Base interactions energy: -243.679 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.874 local terms energy: -157.640970 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -20.611 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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -229.682827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.682827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.682827 (E_RNA) where: Base-Base interactions energy: -99.156 where: short stacking energy: -85.798 Base-Backbone interact. energy: 0.007 local terms energy: -130.534283 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -6.292 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -225.190747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.190747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.190747 (E_RNA) where: Base-Base interactions energy: -91.264 where: short stacking energy: -48.168 Base-Backbone interact. energy: 1.273 local terms energy: -135.200103 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: 9.009 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: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -762.607676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.607676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.607676 (E_RNA) where: Base-Base interactions energy: -527.658 where: short stacking energy: -226.107 Base-Backbone interact. energy: -0.438 local terms energy: -234.511731 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -60.405 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: 157 Temperature: 0.950000 Total energy: -742.572074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.572074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.572074 (E_RNA) where: Base-Base interactions energy: -513.961 where: short stacking energy: -204.596 Base-Backbone interact. energy: 1.867 local terms energy: -230.478593 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -56.150 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -731.397373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.397373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.397373 (E_RNA) where: Base-Base interactions energy: -498.691 where: short stacking energy: -223.508 Base-Backbone interact. energy: -1.731 local terms energy: -230.975960 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -58.575 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: 157 Temperature: 1.050000 Total energy: -606.114522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114522 (E_RNA) where: Base-Base interactions energy: -389.652 where: short stacking energy: -168.433 Base-Backbone interact. energy: 1.756 local terms energy: -218.218248 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -45.814 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -627.233593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.233593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.233593 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -190.825 Base-Backbone interact. energy: -1.424 local terms energy: -190.476751 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.778 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: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -559.623345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623345 (E_RNA) where: Base-Base interactions energy: -370.580 where: short stacking energy: -157.322 Base-Backbone interact. energy: -1.621 local terms energy: -187.422653 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -33.761 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -462.792372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.792372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.792372 (E_RNA) where: Base-Base interactions energy: -283.082 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.762 local terms energy: -178.948771 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -24.519 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -398.765254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.765254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.765254 (E_RNA) where: Base-Base interactions energy: -239.776 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.442 local terms energy: -158.546395 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -11.674 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -231.988667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.988667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.988667 (E_RNA) where: Base-Base interactions energy: -99.481 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.249 local terms energy: -132.259069 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: 2.411 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -229.212297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.212297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.212297 (E_RNA) where: Base-Base interactions energy: -103.898 where: short stacking energy: -62.098 Base-Backbone interact. energy: -0.703 local terms energy: -124.611050 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -20.591 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -762.768705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.768705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.768705 (E_RNA) where: Base-Base interactions energy: -526.288 where: short stacking energy: -228.027 Base-Backbone interact. energy: -1.942 local terms energy: -234.537921 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -61.529 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: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -728.571293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.571293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.571293 (E_RNA) where: Base-Base interactions energy: -503.348 where: short stacking energy: -207.090 Base-Backbone interact. energy: -1.314 local terms energy: -223.909777 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -54.956 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -722.026299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.026299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.026299 (E_RNA) where: Base-Base interactions energy: -499.343 where: short stacking energy: -217.679 Base-Backbone interact. energy: -2.110 local terms energy: -220.573278 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -54.222 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -627.647634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.647634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.647634 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -177.269 Base-Backbone interact. energy: 0.469 local terms energy: -194.141566 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -47.504 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -637.129676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.129676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.129676 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -181.472 Base-Backbone interact. energy: -1.415 local terms energy: -195.393741 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -45.290 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: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -546.970796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.970796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.970796 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.388 local terms energy: -179.779643 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -43.357 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -461.051251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.051251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.051251 (E_RNA) where: Base-Base interactions energy: -294.129 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.466 local terms energy: -166.455914 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -22.696 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -334.035223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.035223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.035223 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -97.940 Base-Backbone interact. energy: 1.113 local terms energy: -152.149229 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.668 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: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -220.236189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.236189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.236189 (E_RNA) where: Base-Base interactions energy: -89.090 where: short stacking energy: -75.256 Base-Backbone interact. energy: -0.504 local terms energy: -130.641942 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: 1.442 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: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -213.577918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.577918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.577918 (E_RNA) where: Base-Base interactions energy: -78.891 where: short stacking energy: -70.432 Base-Backbone interact. energy: -0.900 local terms energy: -133.786837 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -5.470 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -780.138457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.138457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.138457 (E_RNA) where: Base-Base interactions energy: -536.852 where: short stacking energy: -240.922 Base-Backbone interact. energy: -1.284 local terms energy: -242.002560 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -67.906 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -734.185882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.185882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.185882 (E_RNA) where: Base-Base interactions energy: -510.235 where: short stacking energy: -209.488 Base-Backbone interact. energy: -1.812 local terms energy: -222.138678 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -59.827 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -722.926232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.926232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.926232 (E_RNA) where: Base-Base interactions energy: -492.692 where: short stacking energy: -220.222 Base-Backbone interact. energy: -0.210 local terms energy: -230.024160 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -58.485 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -684.645459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.645459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.645459 (E_RNA) where: Base-Base interactions energy: -465.150 where: short stacking energy: -197.623 Base-Backbone interact. energy: -1.807 local terms energy: -217.688564 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -56.723 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -596.423249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.423249 (E_RNA) where: Base-Base interactions energy: -385.717 where: short stacking energy: -171.009 Base-Backbone interact. energy: -1.694 local terms energy: -209.012084 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -41.107 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: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -565.001471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.001471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001471 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -162.373 Base-Backbone interact. energy: -2.349 local terms energy: -190.294660 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -40.440 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -445.188697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.188697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.188697 (E_RNA) where: Base-Base interactions energy: -285.463 where: short stacking energy: -139.042 Base-Backbone interact. energy: 2.228 local terms energy: -161.954214 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -28.471 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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -344.812915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.812915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.812915 (E_RNA) where: Base-Base interactions energy: -205.249 where: short stacking energy: -110.095 Base-Backbone interact. energy: -0.973 local terms energy: -138.590316 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -11.935 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -238.826377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.826377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.826377 (E_RNA) where: Base-Base interactions energy: -94.840 where: short stacking energy: -74.800 Base-Backbone interact. energy: -1.459 local terms energy: -142.527430 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: 2.293 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -202.158079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.158079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.158079 (E_RNA) where: Base-Base interactions energy: -66.095 where: short stacking energy: -44.974 Base-Backbone interact. energy: -1.370 local terms energy: -134.693465 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: 2.064 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -775.152515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.152515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.152515 (E_RNA) where: Base-Base interactions energy: -528.822 where: short stacking energy: -233.095 Base-Backbone interact. energy: -0.616 local terms energy: -245.714873 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -747.988090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.988090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.988090 (E_RNA) where: Base-Base interactions energy: -519.720 where: short stacking energy: -204.417 Base-Backbone interact. energy: -1.590 local terms energy: -226.678357 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -58.841 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -696.640183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.640183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.640183 (E_RNA) where: Base-Base interactions energy: -468.940 where: short stacking energy: -199.445 Base-Backbone interact. energy: -0.465 local terms energy: -227.234729 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -53.334 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -674.121373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.121373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.121373 (E_RNA) where: Base-Base interactions energy: -463.079 where: short stacking energy: -193.574 Base-Backbone interact. energy: -1.285 local terms energy: -209.757094 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -51.623 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -594.562994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562994 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -189.755 Base-Backbone interact. energy: 1.142 local terms energy: -213.238161 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -58.398 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -537.840158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.840158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840158 (E_RNA) where: Base-Base interactions energy: -353.734 where: short stacking energy: -145.220 Base-Backbone interact. energy: -0.984 local terms energy: -183.122678 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -30.296 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -464.466160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.466160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.466160 (E_RNA) where: Base-Base interactions energy: -273.612 where: short stacking energy: -131.683 Base-Backbone interact. energy: 3.388 local terms energy: -194.241901 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -32.260 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -317.743647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.743647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.743647 (E_RNA) where: Base-Base interactions energy: -168.754 where: short stacking energy: -79.441 Base-Backbone interact. energy: 0.050 local terms energy: -149.039569 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: 0.016 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: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -225.790610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.790610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.790610 (E_RNA) where: Base-Base interactions energy: -102.700 where: short stacking energy: -71.585 Base-Backbone interact. energy: -0.511 local terms energy: -122.579063 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -5.152 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -188.147367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.147367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.147367 (E_RNA) where: Base-Base interactions energy: -62.687 where: short stacking energy: -45.865 Base-Backbone interact. energy: -0.348 local terms energy: -125.112491 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: 15.278 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -787.025088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.025088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.025088 (E_RNA) where: Base-Base interactions energy: -535.293 where: short stacking energy: -245.192 Base-Backbone interact. energy: -1.245 local terms energy: -250.487769 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -71.278 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -730.527553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.527553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.527553 (E_RNA) where: Base-Base interactions energy: -502.893 where: short stacking energy: -220.461 Base-Backbone interact. energy: -0.625 local terms energy: -227.009812 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -60.999 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: 161 Temperature: 1.000000 Total energy: -685.203101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.203101 (E_RNA) where: Base-Base interactions energy: -469.960 where: short stacking energy: -200.523 Base-Backbone interact. energy: -1.512 local terms energy: -213.731204 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -56.907 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -677.971010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.971010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.971010 (E_RNA) where: Base-Base interactions energy: -459.495 where: short stacking energy: -198.757 Base-Backbone interact. energy: 1.983 local terms energy: -220.459521 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -50.027 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -629.305871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.305871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.305871 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -178.448 Base-Backbone interact. energy: -1.429 local terms energy: -213.755277 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -49.283 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -543.348872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.348872 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.588 local terms energy: -195.108695 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -41.099 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -462.183386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.183386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.183386 (E_RNA) where: Base-Base interactions energy: -277.549 where: short stacking energy: -143.935 Base-Backbone interact. energy: -2.692 local terms energy: -181.942088 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -31.645 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -227.880021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.880021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.880021 (E_RNA) where: Base-Base interactions energy: -91.320 where: short stacking energy: -74.835 Base-Backbone interact. energy: 0.362 local terms energy: -136.922036 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -3.843 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -289.213448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.213448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.213448 (E_RNA) where: Base-Base interactions energy: -141.779 where: short stacking energy: -72.378 Base-Backbone interact. energy: 0.754 local terms energy: -148.188093 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -4.857 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: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -203.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.821119 (E_RNA) where: Base-Base interactions energy: -69.373 where: short stacking energy: -57.784 Base-Backbone interact. energy: -1.036 local terms energy: -133.412494 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -0.505 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: 162 Temperature: 0.900000 Total energy: -740.718312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.718312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.718312 (E_RNA) where: Base-Base interactions energy: -512.975 where: short stacking energy: -213.600 Base-Backbone interact. energy: -2.373 local terms energy: -225.370300 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -60.776 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: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -768.996916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.996916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.996916 (E_RNA) where: Base-Base interactions energy: -504.929 where: short stacking energy: -225.175 Base-Backbone interact. energy: -0.017 local terms energy: -264.051508 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -70.732 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -704.635292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.635292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.635292 (E_RNA) where: Base-Base interactions energy: -478.477 where: short stacking energy: -211.950 Base-Backbone interact. energy: -2.365 local terms energy: -223.793757 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -36.486 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -664.608063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.608063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.608063 (E_RNA) where: Base-Base interactions energy: -450.133 where: short stacking energy: -192.602 Base-Backbone interact. energy: -2.014 local terms energy: -212.460349 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -25.597 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: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -579.142644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142644 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.620 local terms energy: -183.988412 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -40.757 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -517.496784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.496784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.496784 (E_RNA) where: Base-Base interactions energy: -329.646 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.100 local terms energy: -187.750945 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -24.466 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -402.142986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.142986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.142986 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -117.534 Base-Backbone interact. energy: -1.083 local terms energy: -158.529106 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -23.279 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -232.101612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.101612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.101612 (E_RNA) where: Base-Base interactions energy: -95.450 where: short stacking energy: -68.141 Base-Backbone interact. energy: 0.869 local terms energy: -137.521051 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: 5.466 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: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -216.936901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.936901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.936901 (E_RNA) where: Base-Base interactions energy: -75.934 where: short stacking energy: -73.008 Base-Backbone interact. energy: -1.695 local terms energy: -139.307668 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -5.040 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -262.670426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.670426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.670426 (E_RNA) where: Base-Base interactions energy: -118.425 where: short stacking energy: -68.784 Base-Backbone interact. energy: 0.943 local terms energy: -145.188966 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: 0.159 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -752.474696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.474696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.474696 (E_RNA) where: Base-Base interactions energy: -521.293 where: short stacking energy: -211.713 Base-Backbone interact. energy: -2.473 local terms energy: -228.708787 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -64.205 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -761.325543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.325543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.325543 (E_RNA) where: Base-Base interactions energy: -512.053 where: short stacking energy: -230.185 Base-Backbone interact. energy: -0.645 local terms energy: -248.627427 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -71.293 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -678.528251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.528251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.528251 (E_RNA) where: Base-Base interactions energy: -470.763 where: short stacking energy: -206.282 Base-Backbone interact. energy: -0.305 local terms energy: -207.460542 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -52.565 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -648.025152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.025152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.025152 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -187.853 Base-Backbone interact. energy: -0.941 local terms energy: -219.123914 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -55.319 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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -569.724360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724360 (E_RNA) where: Base-Base interactions energy: -365.084 where: short stacking energy: -167.664 Base-Backbone interact. energy: -1.457 local terms energy: -203.183283 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -39.505 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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -544.268957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268957 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -170.184 Base-Backbone interact. energy: -1.737 local terms energy: -182.549421 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -42.694 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -386.652184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.652184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.652184 (E_RNA) where: Base-Base interactions energy: -227.634 where: short stacking energy: -102.980 Base-Backbone interact. energy: -1.253 local terms energy: -157.765600 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -16.344 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -237.717166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.717166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.717166 (E_RNA) where: Base-Base interactions energy: -90.020 where: short stacking energy: -77.124 Base-Backbone interact. energy: -0.453 local terms energy: -147.244302 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -2.609 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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -230.650560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.650560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.650560 (E_RNA) where: Base-Base interactions energy: -101.959 where: short stacking energy: -53.584 Base-Backbone interact. energy: 2.334 local terms energy: -131.026342 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: 5.279 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: 163 Temperature: 1.350000 Total energy: -294.822342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.822342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.822342 (E_RNA) where: Base-Base interactions energy: -172.726 where: short stacking energy: -74.965 Base-Backbone interact. energy: -1.427 local terms energy: -120.669245 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -1.665 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -758.022786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.022786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.022786 (E_RNA) where: Base-Base interactions energy: -517.178 where: short stacking energy: -232.002 Base-Backbone interact. energy: -1.787 local terms energy: -239.057311 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -66.686 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -752.213290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.213290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.213290 (E_RNA) where: Base-Base interactions energy: -519.058 where: short stacking energy: -237.594 Base-Backbone interact. energy: 0.194 local terms energy: -233.349848 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -33.998 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -689.249735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.249735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.249735 (E_RNA) where: Base-Base interactions energy: -470.790 where: short stacking energy: -220.372 Base-Backbone interact. energy: -0.564 local terms energy: -217.895826 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -58.480 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -644.398226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.398226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.398226 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -180.200 Base-Backbone interact. energy: -1.666 local terms energy: -205.524246 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -49.547 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -569.029373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.029373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.029373 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -163.702 Base-Backbone interact. energy: 0.076 local terms energy: -196.032855 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -39.082 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -561.870483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.870483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870483 (E_RNA) where: Base-Base interactions energy: -354.269 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.911 local terms energy: -206.690169 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -397.729821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.729821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.729821 (E_RNA) where: Base-Base interactions energy: -223.689 where: short stacking energy: -109.587 Base-Backbone interact. energy: 3.122 local terms energy: -177.162910 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -20.849 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -219.095392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.095392 (E_RNA) where: Base-Base interactions energy: -77.975 where: short stacking energy: -65.729 Base-Backbone interact. energy: -0.652 local terms energy: -140.469079 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: 4.476 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -318.592202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.592202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.592202 (E_RNA) where: Base-Base interactions energy: -173.999 where: short stacking energy: -91.216 Base-Backbone interact. energy: 0.008 local terms energy: -144.601444 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -11.230 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -246.702036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.702036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.702036 (E_RNA) where: Base-Base interactions energy: -120.790 where: short stacking energy: -85.440 Base-Backbone interact. energy: 1.887 local terms energy: -127.798683 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -5.895 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -758.536899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.536899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.536899 (E_RNA) where: Base-Base interactions energy: -518.233 where: short stacking energy: -225.412 Base-Backbone interact. energy: 1.314 local terms energy: -241.617564 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -63.915 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -748.819028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.819028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.819028 (E_RNA) where: Base-Base interactions energy: -512.442 where: short stacking energy: -223.411 Base-Backbone interact. energy: 0.321 local terms energy: -236.697295 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -66.628 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -699.119937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.119937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.119937 (E_RNA) where: Base-Base interactions energy: -466.745 where: short stacking energy: -224.345 Base-Backbone interact. energy: -0.272 local terms energy: -232.102559 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -61.109 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -626.800522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.800522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.800522 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -173.099 Base-Backbone interact. energy: -1.749 local terms energy: -196.815032 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -44.464 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -590.575461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575461 (E_RNA) where: Base-Base interactions energy: -388.714 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.168 local terms energy: -201.692930 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -44.070 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.729877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729877 (E_RNA) where: Base-Base interactions energy: -375.068 where: short stacking energy: -168.986 Base-Backbone interact. energy: 0.473 local terms energy: -193.134677 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -31.329 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -420.391752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.391752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.391752 (E_RNA) where: Base-Base interactions energy: -248.193 where: short stacking energy: -127.719 Base-Backbone interact. energy: 2.217 local terms energy: -174.415619 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -24.759 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -332.445990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.445990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.445990 (E_RNA) where: Base-Base interactions energy: -182.441 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.601 local terms energy: -149.403573 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -32.926 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -223.320785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.320785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.320785 (E_RNA) where: Base-Base interactions energy: -96.832 where: short stacking energy: -68.653 Base-Backbone interact. energy: -0.608 local terms energy: -125.880981 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: 0.834 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -231.336875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.336875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.336875 (E_RNA) where: Base-Base interactions energy: -92.171 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.586 local terms energy: -138.580021 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -1.948 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -773.103089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.103089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.103089 (E_RNA) where: Base-Base interactions energy: -518.123 where: short stacking energy: -234.964 Base-Backbone interact. energy: -0.123 local terms energy: -254.856762 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -69.836 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -731.800720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.800720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.800720 (E_RNA) where: Base-Base interactions energy: -494.620 where: short stacking energy: -224.224 Base-Backbone interact. energy: 4.794 local terms energy: -241.974176 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -64.254 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -680.583387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.583387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.583387 (E_RNA) where: Base-Base interactions energy: -467.953 where: short stacking energy: -218.665 Base-Backbone interact. energy: -0.947 local terms energy: -211.683032 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -59.591 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -605.376067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.376067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376067 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -183.866 Base-Backbone interact. energy: -1.167 local terms energy: -208.342791 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -46.863 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -566.111753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.111753 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.750 local terms energy: -188.256425 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -44.905 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: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -566.774941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.774941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.774941 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -171.986 Base-Backbone interact. energy: 1.126 local terms energy: -183.454632 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -41.654 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -407.570506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.570506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.570506 (E_RNA) where: Base-Base interactions energy: -238.976 where: short stacking energy: -123.933 Base-Backbone interact. energy: 0.180 local terms energy: -168.775036 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -14.447 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -317.517710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.517710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.517710 (E_RNA) where: Base-Base interactions energy: -164.956 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.117 local terms energy: -152.444934 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -22.606 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -229.248112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.248112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.248112 (E_RNA) where: Base-Base interactions energy: -106.335 where: short stacking energy: -74.525 Base-Backbone interact. energy: -2.221 local terms energy: -120.692379 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: 3.062 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -204.391366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.391366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.391366 (E_RNA) where: Base-Base interactions energy: -77.021 where: short stacking energy: -54.558 Base-Backbone interact. energy: -1.571 local terms energy: -125.799858 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: 2.694 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -767.785303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.785303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.785303 (E_RNA) where: Base-Base interactions energy: -524.044 where: short stacking energy: -235.137 Base-Backbone interact. energy: -0.361 local terms energy: -243.381203 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -66.534 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: 167 Temperature: 0.950000 Total energy: -755.388191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.388191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.388191 (E_RNA) where: Base-Base interactions energy: -518.058 where: short stacking energy: -239.367 Base-Backbone interact. energy: -0.695 local terms energy: -236.635670 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -66.549 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -671.275678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.275678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.275678 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -210.917 Base-Backbone interact. energy: 0.072 local terms energy: -231.863710 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -54.696 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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -618.944055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.944055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.944055 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -202.214 Base-Backbone interact. energy: 1.568 local terms energy: -204.875048 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -54.146 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -575.671944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.671944 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -154.858 Base-Backbone interact. energy: -2.051 local terms energy: -181.034493 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -40.850 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -546.353195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.353195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.353195 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -159.815 Base-Backbone interact. energy: 0.237 local terms energy: -178.452136 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -39.579 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -395.646413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.646413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.646413 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.715 local terms energy: -160.069918 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -17.499 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -316.094829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.094829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.094829 (E_RNA) where: Base-Base interactions energy: -170.311 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.089 local terms energy: -145.695229 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -7.543 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -213.520505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.520505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.520505 (E_RNA) where: Base-Base interactions energy: -94.968 where: short stacking energy: -71.402 Base-Backbone interact. energy: 0.087 local terms energy: -118.639012 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: 5.686 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: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -193.794545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.794545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.794545 (E_RNA) where: Base-Base interactions energy: -65.982 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.051 local terms energy: -127.762122 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -2.265 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -777.209641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.209641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.209641 (E_RNA) where: Base-Base interactions energy: -520.038 where: short stacking energy: -235.228 Base-Backbone interact. energy: -0.450 local terms energy: -256.721441 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -72.670 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -740.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.536961 (E_RNA) where: Base-Base interactions energy: -500.125 where: short stacking energy: -236.847 Base-Backbone interact. energy: -1.198 local terms energy: -239.214001 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -66.064 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -714.116751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.116751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.116751 (E_RNA) where: Base-Base interactions energy: -489.052 where: short stacking energy: -242.742 Base-Backbone interact. energy: -0.973 local terms energy: -224.091874 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -62.352 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -631.937183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.937183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.937183 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -192.068 Base-Backbone interact. energy: -2.816 local terms energy: -219.615199 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -49.558 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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -591.954381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.954381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954381 (E_RNA) where: Base-Base interactions energy: -379.186 where: short stacking energy: -169.559 Base-Backbone interact. energy: -1.224 local terms energy: -211.543826 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -31.660 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -550.556487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.556487 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.143 local terms energy: -187.987909 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -40.226 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -334.210023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.210023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.210023 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -112.345 Base-Backbone interact. energy: 4.430 local terms energy: -158.840958 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -14.495 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -341.621707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.621707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.621707 (E_RNA) where: Base-Base interactions energy: -189.654 where: short stacking energy: -107.371 Base-Backbone interact. energy: 3.405 local terms energy: -155.372198 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -20.178 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: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -243.235210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.235210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.235210 (E_RNA) where: Base-Base interactions energy: -113.516 where: short stacking energy: -81.880 Base-Backbone interact. energy: -0.039 local terms energy: -129.680538 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -3.126 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -202.400232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.400232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.400232 (E_RNA) where: Base-Base interactions energy: -76.102 where: short stacking energy: -54.156 Base-Backbone interact. energy: -0.749 local terms energy: -125.548695 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: 10.323 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -775.402411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.402411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.402411 (E_RNA) where: Base-Base interactions energy: -525.984 where: short stacking energy: -223.144 Base-Backbone interact. energy: -4.432 local terms energy: -244.986779 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -69.360 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -740.033615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.033615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.033615 (E_RNA) where: Base-Base interactions energy: -495.387 where: short stacking energy: -235.518 Base-Backbone interact. energy: -1.085 local terms energy: -243.561735 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -66.138 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -697.884136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.884136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.884136 (E_RNA) where: Base-Base interactions energy: -470.847 where: short stacking energy: -209.847 Base-Backbone interact. energy: 0.252 local terms energy: -227.288884 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -61.827 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: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -621.513998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.513998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.513998 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -184.942 Base-Backbone interact. energy: -0.317 local terms energy: -209.424999 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -53.163 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -578.213726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213726 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -172.535 Base-Backbone interact. energy: -1.074 local terms energy: -183.282685 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -38.255 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -538.637030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.637030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.637030 (E_RNA) where: Base-Base interactions energy: -339.234 where: short stacking energy: -158.230 Base-Backbone interact. energy: -1.188 local terms energy: -198.214734 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -27.547 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -354.046478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.046478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.046478 (E_RNA) where: Base-Base interactions energy: -182.682 where: short stacking energy: -118.925 Base-Backbone interact. energy: 0.301 local terms energy: -171.665770 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -26.310 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -323.413280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.413280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.413280 (E_RNA) where: Base-Base interactions energy: -165.637 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.377 local terms energy: -157.399345 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -7.171 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -267.789228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.789228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.789228 (E_RNA) where: Base-Base interactions energy: -145.496 where: short stacking energy: -65.445 Base-Backbone interact. energy: -1.126 local terms energy: -121.167282 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: 9.098 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -229.151061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.151061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.151061 (E_RNA) where: Base-Base interactions energy: -109.401 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.714 local terms energy: -119.035987 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: 5.085 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -747.234050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.234050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.234050 (E_RNA) where: Base-Base interactions energy: -500.619 where: short stacking energy: -230.675 Base-Backbone interact. energy: -1.198 local terms energy: -245.416386 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -67.946 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -756.079681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.079681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.079681 (E_RNA) where: Base-Base interactions energy: -518.285 where: short stacking energy: -231.204 Base-Backbone interact. energy: -2.406 local terms energy: -235.388897 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -67.147 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -703.280495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.280495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.280495 (E_RNA) where: Base-Base interactions energy: -478.024 where: short stacking energy: -220.198 Base-Backbone interact. energy: -2.510 local terms energy: -222.746281 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -62.655 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -621.729529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.729529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.729529 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -185.396 Base-Backbone interact. energy: 3.211 local terms energy: -223.419909 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -57.976 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -576.659957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659957 (E_RNA) where: Base-Base interactions energy: -376.113 where: short stacking energy: -165.881 Base-Backbone interact. energy: -1.554 local terms energy: -198.992813 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -39.909 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: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -566.397953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397953 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -145.083 Base-Backbone interact. energy: -1.704 local terms energy: -186.249505 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -37.672 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -308.502717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.502717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.502717 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -101.774 Base-Backbone interact. energy: -0.354 local terms energy: -150.905428 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -24.548 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -314.262243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.262243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.262243 (E_RNA) where: Base-Base interactions energy: -164.154 where: short stacking energy: -96.811 Base-Backbone interact. energy: 2.724 local terms energy: -152.832580 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -8.214 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -221.422732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.422732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.422732 (E_RNA) where: Base-Base interactions energy: -97.969 where: short stacking energy: -65.763 Base-Backbone interact. energy: 5.036 local terms energy: -128.488951 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -13.092 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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -238.122330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.122330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.122330 (E_RNA) where: Base-Base interactions energy: -109.526 where: short stacking energy: -74.805 Base-Backbone interact. energy: -1.635 local terms energy: -126.961130 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -1.422 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: 171 Temperature: 0.900000 Total energy: -746.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.693080 (E_RNA) where: Base-Base interactions energy: -503.262 where: short stacking energy: -218.224 Base-Backbone interact. energy: -0.220 local terms energy: -243.211884 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -62.554 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -764.657585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.657585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.657585 (E_RNA) where: Base-Base interactions energy: -525.380 where: short stacking energy: -217.445 Base-Backbone interact. energy: -0.994 local terms energy: -238.282977 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -65.296 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -679.241460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.241460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.241460 (E_RNA) where: Base-Base interactions energy: -459.869 where: short stacking energy: -209.334 Base-Backbone interact. energy: -0.256 local terms energy: -219.116871 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -54.341 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: 171 Temperature: 1.050000 Total energy: -638.875315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.875315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.875315 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -189.904 Base-Backbone interact. energy: -1.645 local terms energy: -219.626113 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -48.270 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -607.649348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.649348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.649348 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -174.999 Base-Backbone interact. energy: 0.581 local terms energy: -192.655715 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -51.186 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -599.644877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644877 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -179.223 Base-Backbone interact. energy: -0.543 local terms energy: -188.231966 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -46.250 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: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -319.740304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.740304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.740304 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -105.522 Base-Backbone interact. energy: 1.189 local terms energy: -153.743720 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -9.182 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -305.330946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.330946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.330946 (E_RNA) where: Base-Base interactions energy: -149.167 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.221 local terms energy: -155.943401 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -3.593 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -242.883130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.883130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.883130 (E_RNA) where: Base-Base interactions energy: -75.407 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.802 local terms energy: -166.674033 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -5.411 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: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -233.611795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.611795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.611795 (E_RNA) where: Base-Base interactions energy: -123.800 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.857 local terms energy: -108.955668 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -0.960 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -766.389647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.389647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.389647 (E_RNA) where: Base-Base interactions energy: -519.899 where: short stacking energy: -221.161 Base-Backbone interact. energy: -0.693 local terms energy: -245.797546 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -67.958 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -740.387067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.387067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.387067 (E_RNA) where: Base-Base interactions energy: -501.283 where: short stacking energy: -226.112 Base-Backbone interact. energy: -1.061 local terms energy: -238.043068 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -69.826 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -681.968483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.968483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.968483 (E_RNA) where: Base-Base interactions energy: -467.419 where: short stacking energy: -206.209 Base-Backbone interact. energy: 1.075 local terms energy: -215.624959 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -50.621 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -625.757232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.757232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.757232 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -192.981 Base-Backbone interact. energy: -1.485 local terms energy: -207.757250 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -50.901 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -601.633773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.633773 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.528 local terms energy: -209.096315 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -44.861 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: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -585.855971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.855971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.855971 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.422 local terms energy: -201.338821 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -48.189 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -304.543415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.543415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.543415 (E_RNA) where: Base-Base interactions energy: -167.871 where: short stacking energy: -90.672 Base-Backbone interact. energy: 0.932 local terms energy: -137.604398 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -3.504 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -350.894082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.894082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.894082 (E_RNA) where: Base-Base interactions energy: -175.158 where: short stacking energy: -103.907 Base-Backbone interact. energy: -1.116 local terms energy: -174.619943 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -17.700 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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -215.751796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.751796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.751796 (E_RNA) where: Base-Base interactions energy: -91.163 where: short stacking energy: -72.302 Base-Backbone interact. energy: -0.751 local terms energy: -123.837324 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: 1.186 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: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -181.003191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.003191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.003191 (E_RNA) where: Base-Base interactions energy: -56.736 where: short stacking energy: -56.657 Base-Backbone interact. energy: -0.236 local terms energy: -124.030897 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -13.373 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -786.739272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.739272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.739272 (E_RNA) where: Base-Base interactions energy: -529.945 where: short stacking energy: -234.000 Base-Backbone interact. energy: -0.586 local terms energy: -256.208475 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -71.672 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -742.600799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.600799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.600799 (E_RNA) where: Base-Base interactions energy: -505.901 where: short stacking energy: -227.177 Base-Backbone interact. energy: -1.542 local terms energy: -235.157880 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -66.806 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: 173 Temperature: 1.000000 Total energy: -699.192070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.192070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.192070 (E_RNA) where: Base-Base interactions energy: -477.683 where: short stacking energy: -214.727 Base-Backbone interact. energy: -0.569 local terms energy: -220.940334 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -636.417467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.417467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.417467 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -196.729 Base-Backbone interact. energy: -1.529 local terms energy: -218.745756 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -30.654 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: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -568.531519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.531519 (E_RNA) where: Base-Base interactions energy: -358.245 where: short stacking energy: -167.226 Base-Backbone interact. energy: -1.948 local terms energy: -208.339360 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -40.578 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -590.146826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.146826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146826 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -162.075 Base-Backbone interact. energy: 0.135 local terms energy: -216.498166 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -45.982 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: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -337.822275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.822275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.822275 (E_RNA) where: Base-Base interactions energy: -194.574 where: short stacking energy: -101.974 Base-Backbone interact. energy: 0.810 local terms energy: -144.058112 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -5.701 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -389.281548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.281548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.281548 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.283 local terms energy: -171.284110 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -22.796 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -207.524894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.524894 (E_RNA) where: Base-Base interactions energy: -70.193 where: short stacking energy: -60.623 Base-Backbone interact. energy: -0.666 local terms energy: -136.665622 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: 3.368 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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -207.498518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.498518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.498518 (E_RNA) where: Base-Base interactions energy: -64.487 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.550 local terms energy: -142.461024 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: 1.876 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -784.994415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.994415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.994415 (E_RNA) where: Base-Base interactions energy: -541.555 where: short stacking energy: -239.217 Base-Backbone interact. energy: -0.078 local terms energy: -243.360731 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -74.867 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: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -744.854159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.854159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.854159 (E_RNA) where: Base-Base interactions energy: -507.653 where: short stacking energy: -221.748 Base-Backbone interact. energy: -1.184 local terms energy: -236.016976 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -65.916 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -696.324120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.324120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.324120 (E_RNA) where: Base-Base interactions energy: -475.548 where: short stacking energy: -220.623 Base-Backbone interact. energy: -0.857 local terms energy: -219.919050 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -60.050 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -639.950367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.950367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.950367 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -187.451 Base-Backbone interact. energy: 3.021 local terms energy: -225.817743 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -51.235 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -605.620463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.620463 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -169.032 Base-Backbone interact. energy: -1.189 local terms energy: -211.329475 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -42.818 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: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -516.891838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.891838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.891838 (E_RNA) where: Base-Base interactions energy: -323.080 where: short stacking energy: -150.957 Base-Backbone interact. energy: -1.421 local terms energy: -192.389911 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -34.905 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -365.008887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.008887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.008887 (E_RNA) where: Base-Base interactions energy: -197.841 where: short stacking energy: -92.173 Base-Backbone interact. energy: -0.980 local terms energy: -166.187110 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -21.771 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -333.365002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.365002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.365002 (E_RNA) where: Base-Base interactions energy: -189.551 where: short stacking energy: -103.732 Base-Backbone interact. energy: 0.102 local terms energy: -143.916114 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -15.449 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -220.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.584414 (E_RNA) where: Base-Base interactions energy: -75.393 where: short stacking energy: -60.022 Base-Backbone interact. energy: -0.390 local terms energy: -144.800619 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -0.568 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -210.978106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.978106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.978106 (E_RNA) where: Base-Base interactions energy: -70.183 where: short stacking energy: -60.283 Base-Backbone interact. energy: 0.786 local terms energy: -141.580387 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -0.828 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -776.003801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.003801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.003801 (E_RNA) where: Base-Base interactions energy: -530.333 where: short stacking energy: -234.691 Base-Backbone interact. energy: -1.255 local terms energy: -244.416174 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -69.658 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -740.693802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.693802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.693802 (E_RNA) where: Base-Base interactions energy: -506.278 where: short stacking energy: -226.536 Base-Backbone interact. energy: -1.352 local terms energy: -233.063778 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -65.322 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -699.851233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.851233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.851233 (E_RNA) where: Base-Base interactions energy: -470.835 where: short stacking energy: -213.659 Base-Backbone interact. energy: 0.419 local terms energy: -229.435278 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -60.183 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -663.996035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.996035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.996035 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -200.752 Base-Backbone interact. energy: -2.530 local terms energy: -234.494108 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -58.605 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -608.601673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.601673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.601673 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -181.002 Base-Backbone interact. energy: -0.733 local terms energy: -198.190152 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -54.076 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: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -505.068445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.068445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.068445 (E_RNA) where: Base-Base interactions energy: -325.434 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.465 local terms energy: -179.169312 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -30.449 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -399.831326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.831326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.831326 (E_RNA) where: Base-Base interactions energy: -240.886 where: short stacking energy: -131.905 Base-Backbone interact. energy: -0.592 local terms energy: -158.353911 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -23.472 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -273.710682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.710682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.710682 (E_RNA) where: Base-Base interactions energy: -122.838 where: short stacking energy: -84.242 Base-Backbone interact. energy: 0.580 local terms energy: -151.451913 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -8.087 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -214.568492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.568492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.568492 (E_RNA) where: Base-Base interactions energy: -90.535 where: short stacking energy: -59.258 Base-Backbone interact. energy: 0.205 local terms energy: -124.238358 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: 2.670 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -197.109432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.109432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.109432 (E_RNA) where: Base-Base interactions energy: -86.976 where: short stacking energy: -68.507 Base-Backbone interact. energy: -1.369 local terms energy: -108.765352 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: 1.930 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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -782.169676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.169676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.169676 (E_RNA) where: Base-Base interactions energy: -524.447 where: short stacking energy: -236.215 Base-Backbone interact. energy: -0.909 local terms energy: -256.813894 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -71.131 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -738.744929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.744929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.744929 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -217.385 Base-Backbone interact. energy: 0.013 local terms energy: -232.670858 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -58.707 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -675.669282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.669282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.669282 (E_RNA) where: Base-Base interactions energy: -452.482 where: short stacking energy: -189.659 Base-Backbone interact. energy: -1.873 local terms energy: -221.314029 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -60.530 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -665.632147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.632147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.632147 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -193.478 Base-Backbone interact. energy: -0.279 local terms energy: -219.388071 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -57.953 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -611.190046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.190046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.190046 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -181.442 Base-Backbone interact. energy: -1.745 local terms energy: -179.162446 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -37.048 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -497.760100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.760100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760100 (E_RNA) where: Base-Base interactions energy: -317.869 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.517 local terms energy: -179.374042 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -38.313 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -427.386283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.386283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.386283 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.759 local terms energy: -173.453056 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -225.738436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.738436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.738436 (E_RNA) where: Base-Base interactions energy: -79.180 where: short stacking energy: -80.689 Base-Backbone interact. energy: -1.120 local terms energy: -145.437754 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: 2.711 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -212.040605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.040605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.040605 (E_RNA) where: Base-Base interactions energy: -71.987 where: short stacking energy: -62.715 Base-Backbone interact. energy: -1.517 local terms energy: -138.536108 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: 3.007 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: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -214.744033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.744033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.744033 (E_RNA) where: Base-Base interactions energy: -81.347 where: short stacking energy: -52.210 Base-Backbone interact. energy: 0.819 local terms energy: -134.216188 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: 0.416 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: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -767.295090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.295090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.295090 (E_RNA) where: Base-Base interactions energy: -514.572 where: short stacking energy: -221.791 Base-Backbone interact. energy: 0.523 local terms energy: -253.246141 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -36.622 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -738.670417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.670417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.670417 (E_RNA) where: Base-Base interactions energy: -513.583 where: short stacking energy: -230.888 Base-Backbone interact. energy: -0.264 local terms energy: -224.822789 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -59.904 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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -690.589043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.589043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.589043 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -176.706 Base-Backbone interact. energy: -1.561 local terms energy: -222.582131 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -60.063 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: 177 Temperature: 1.050000 Total energy: -678.162944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.162944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.162944 (E_RNA) where: Base-Base interactions energy: -459.483 where: short stacking energy: -199.218 Base-Backbone interact. energy: -0.732 local terms energy: -217.947312 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -56.180 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -607.092100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.092100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092100 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -181.766 Base-Backbone interact. energy: -2.077 local terms energy: -208.905513 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -53.206 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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -524.220213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220213 (E_RNA) where: Base-Base interactions energy: -350.186 where: short stacking energy: -159.539 Base-Backbone interact. energy: 0.044 local terms energy: -174.077889 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -33.186 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -427.662869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.662869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.662869 (E_RNA) where: Base-Base interactions energy: -261.005 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.913 local terms energy: -165.744834 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -21.807 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -252.422350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.422350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.422350 (E_RNA) where: Base-Base interactions energy: -121.861 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.754 local terms energy: -129.807590 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: 4.568 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -239.017416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.017416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.017416 (E_RNA) where: Base-Base interactions energy: -96.401 where: short stacking energy: -84.956 Base-Backbone interact. energy: -1.051 local terms energy: -141.565532 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -4.717 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -231.373566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.373566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.373566 (E_RNA) where: Base-Base interactions energy: -102.414 where: short stacking energy: -75.103 Base-Backbone interact. energy: 7.155 local terms energy: -136.114267 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -4.211 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -761.818876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.818876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.818876 (E_RNA) where: Base-Base interactions energy: -511.769 where: short stacking energy: -216.615 Base-Backbone interact. energy: -1.916 local terms energy: -248.133708 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -63.078 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -756.015032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.015032 (E_RNA) where: Base-Base interactions energy: -507.779 where: short stacking energy: -222.513 Base-Backbone interact. energy: -0.631 local terms energy: -247.605591 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -65.250 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -696.174352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.174352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.174352 (E_RNA) where: Base-Base interactions energy: -490.151 where: short stacking energy: -192.295 Base-Backbone interact. energy: -0.955 local terms energy: -205.068846 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -49.869 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -660.423670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.423670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.423670 (E_RNA) where: Base-Base interactions energy: -446.111 where: short stacking energy: -214.047 Base-Backbone interact. energy: 0.035 local terms energy: -214.348156 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -59.374 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -534.669344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.669344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.669344 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.842 local terms energy: -181.738840 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -37.622 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -602.958169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.958169 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -183.237 Base-Backbone interact. energy: -0.276 local terms energy: -189.952602 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.001 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -414.740556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.740556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.740556 (E_RNA) where: Base-Base interactions energy: -256.093 where: short stacking energy: -130.402 Base-Backbone interact. energy: 1.729 local terms energy: -160.377027 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_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: 178 Temperature: 1.250000 Total energy: -280.036549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.036549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.036549 (E_RNA) where: Base-Base interactions energy: -134.625 where: short stacking energy: -89.946 Base-Backbone interact. energy: -1.060 local terms energy: -144.351367 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -10.899 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -228.359630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.359630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.359630 (E_RNA) where: Base-Base interactions energy: -87.091 where: short stacking energy: -76.180 Base-Backbone interact. energy: -2.309 local terms energy: -138.959667 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -22.362 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -212.769461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.769461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.769461 (E_RNA) where: Base-Base interactions energy: -89.175 where: short stacking energy: -59.000 Base-Backbone interact. energy: -1.133 local terms energy: -122.461255 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: 8.534 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -768.127122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.127122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.127122 (E_RNA) where: Base-Base interactions energy: -520.464 where: short stacking energy: -223.393 Base-Backbone interact. energy: 1.828 local terms energy: -249.490590 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -32.428 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -754.043031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.043031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.043031 (E_RNA) where: Base-Base interactions energy: -513.117 where: short stacking energy: -225.569 Base-Backbone interact. energy: -1.600 local terms energy: -239.325720 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -34.217 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -686.835673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.835673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.835673 (E_RNA) where: Base-Base interactions energy: -465.909 where: short stacking energy: -218.784 Base-Backbone interact. energy: -2.263 local terms energy: -218.663312 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -63.166 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -672.389656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.389656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.389656 (E_RNA) where: Base-Base interactions energy: -453.529 where: short stacking energy: -214.230 Base-Backbone interact. energy: -0.923 local terms energy: -217.937401 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -55.007 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: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -544.364558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.364558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.364558 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.075 local terms energy: -183.574755 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -35.537 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -633.649503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.649503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.649503 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -184.155 Base-Backbone interact. energy: 0.859 local terms energy: -206.089418 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -54.580 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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -401.806453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.806453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.806453 (E_RNA) where: Base-Base interactions energy: -232.200 where: short stacking energy: -116.927 Base-Backbone interact. energy: 0.022 local terms energy: -169.628740 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -16.448 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -298.249774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.249774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.249774 (E_RNA) where: Base-Base interactions energy: -133.718 where: short stacking energy: -91.667 Base-Backbone interact. energy: -1.421 local terms energy: -163.110254 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -16.403 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: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -217.617090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.617090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.617090 (E_RNA) where: Base-Base interactions energy: -86.200 where: short stacking energy: -78.181 Base-Backbone interact. energy: -1.209 local terms energy: -130.207814 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -14.972 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -199.213553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.213553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.213553 (E_RNA) where: Base-Base interactions energy: -90.046 where: short stacking energy: -67.699 Base-Backbone interact. energy: 1.448 local terms energy: -110.615176 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: 8.555 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -773.540591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.540591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.540591 (E_RNA) where: Base-Base interactions energy: -538.362 where: short stacking energy: -231.649 Base-Backbone interact. energy: -1.755 local terms energy: -233.423201 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -66.669 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -749.903401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.903401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.903401 (E_RNA) where: Base-Base interactions energy: -503.049 where: short stacking energy: -228.345 Base-Backbone interact. energy: -1.186 local terms energy: -245.667913 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -66.985 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -702.122845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.122845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.122845 (E_RNA) where: Base-Base interactions energy: -483.648 where: short stacking energy: -191.816 Base-Backbone interact. energy: -2.113 local terms energy: -216.361216 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -53.559 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -682.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.806147 (E_RNA) where: Base-Base interactions energy: -476.087 where: short stacking energy: -223.148 Base-Backbone interact. energy: 1.588 local terms energy: -208.307748 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -53.481 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -599.036484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036484 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -185.059 Base-Backbone interact. energy: -1.326 local terms energy: -195.562276 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.824 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -543.849737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849737 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -156.790 Base-Backbone interact. energy: -1.721 local terms energy: -180.798440 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -34.778 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: 180 Temperature: 1.200000 Total energy: -500.712304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.712304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.712304 (E_RNA) where: Base-Base interactions energy: -334.495 where: short stacking energy: -155.614 Base-Backbone interact. energy: -1.087 local terms energy: -165.130836 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -26.654 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: 180 Temperature: 1.250000 Total energy: -243.330099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.330099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.330099 (E_RNA) where: Base-Base interactions energy: -88.751 where: short stacking energy: -83.633 Base-Backbone interact. energy: 0.670 local terms energy: -155.249519 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -3.480 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -244.186928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.186928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.186928 (E_RNA) where: Base-Base interactions energy: -100.210 where: short stacking energy: -73.185 Base-Backbone interact. energy: 1.502 local terms energy: -145.479487 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: 0.270 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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -190.628766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.628766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.628766 (E_RNA) where: Base-Base interactions energy: -73.908 where: short stacking energy: -47.806 Base-Backbone interact. energy: -0.635 local terms energy: -116.086057 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: 18.509 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -770.793901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.793901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.793901 (E_RNA) where: Base-Base interactions energy: -543.655 where: short stacking energy: -226.407 Base-Backbone interact. energy: -1.509 local terms energy: -225.630250 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -58.619 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -763.396926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.396926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.396926 (E_RNA) where: Base-Base interactions energy: -523.520 where: short stacking energy: -228.505 Base-Backbone interact. energy: -0.406 local terms energy: -239.470818 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -71.472 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: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -694.176248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.176248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.176248 (E_RNA) where: Base-Base interactions energy: -471.329 where: short stacking energy: -196.086 Base-Backbone interact. energy: -1.317 local terms energy: -221.529411 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -58.672 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -658.390713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.390713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.390713 (E_RNA) where: Base-Base interactions energy: -450.705 where: short stacking energy: -208.955 Base-Backbone interact. energy: -0.169 local terms energy: -207.516246 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -56.630 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -588.844486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.844486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844486 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -182.309 Base-Backbone interact. energy: -1.400 local terms energy: -204.301431 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -50.816 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -523.177281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.177281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.177281 (E_RNA) where: Base-Base interactions energy: -321.433 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.973 local terms energy: -200.771086 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -42.122 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -531.111234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111234 (E_RNA) where: Base-Base interactions energy: -357.106 where: short stacking energy: -145.515 Base-Backbone interact. energy: 0.968 local terms energy: -174.972501 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -37.908 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -253.904436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.904436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.904436 (E_RNA) where: Base-Base interactions energy: -102.634 where: short stacking energy: -76.752 Base-Backbone interact. energy: 0.320 local terms energy: -151.590459 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -6.847 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -232.702679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.702679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.702679 (E_RNA) where: Base-Base interactions energy: -90.565 where: short stacking energy: -74.750 Base-Backbone interact. energy: 0.292 local terms energy: -142.429246 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: 3.148 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -214.188849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.188849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.188849 (E_RNA) where: Base-Base interactions energy: -85.767 where: short stacking energy: -79.789 Base-Backbone interact. energy: 0.989 local terms energy: -129.410997 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -9.611 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -767.956929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.956929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.956929 (E_RNA) where: Base-Base interactions energy: -538.428 where: short stacking energy: -223.339 Base-Backbone interact. energy: -1.659 local terms energy: -227.870300 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -60.699 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -767.070509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.070509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.070509 (E_RNA) where: Base-Base interactions energy: -529.683 where: short stacking energy: -229.563 Base-Backbone interact. energy: -1.219 local terms energy: -236.168072 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -36.326 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -678.183775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.183775 (E_RNA) where: Base-Base interactions energy: -473.703 where: short stacking energy: -195.873 Base-Backbone interact. energy: -0.301 local terms energy: -204.179735 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -57.163 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -678.975584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.975584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.975584 (E_RNA) where: Base-Base interactions energy: -454.707 where: short stacking energy: -206.862 Base-Backbone interact. energy: -2.373 local terms energy: -221.895331 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -62.988 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -580.237431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.237431 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -180.671 Base-Backbone interact. energy: -0.124 local terms energy: -193.640642 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -49.395 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.545398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.545398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545398 (E_RNA) where: Base-Base interactions energy: -326.270 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.319 local terms energy: -195.956291 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -35.827 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -545.260590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.260590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260590 (E_RNA) where: Base-Base interactions energy: -362.783 where: short stacking energy: -144.565 Base-Backbone interact. energy: -2.908 local terms energy: -179.568796 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -35.978 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -236.097608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.097608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.097608 (E_RNA) where: Base-Base interactions energy: -98.326 where: short stacking energy: -86.820 Base-Backbone interact. energy: -0.392 local terms energy: -137.378811 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -3.472 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: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -208.266075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.266075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.266075 (E_RNA) where: Base-Base interactions energy: -81.653 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.371 local terms energy: -126.242528 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -213.605993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.605993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.605993 (E_RNA) where: Base-Base interactions energy: -83.316 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.503 local terms energy: -129.786517 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -12.093 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: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -762.287496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.287496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.287496 (E_RNA) where: Base-Base interactions energy: -514.757 where: short stacking energy: -220.274 Base-Backbone interact. energy: -1.090 local terms energy: -246.439622 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -59.858 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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -759.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.341756 (E_RNA) where: Base-Base interactions energy: -523.490 where: short stacking energy: -213.445 Base-Backbone interact. energy: -1.141 local terms energy: -234.710538 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -66.106 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -680.634810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.634810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.634810 (E_RNA) where: Base-Base interactions energy: -462.110 where: short stacking energy: -203.481 Base-Backbone interact. energy: -1.424 local terms energy: -217.101048 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -62.410 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -682.092020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.092020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.092020 (E_RNA) where: Base-Base interactions energy: -450.270 where: short stacking energy: -192.454 Base-Backbone interact. energy: -1.153 local terms energy: -230.669850 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -58.184 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -578.791912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.791912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.791912 (E_RNA) where: Base-Base interactions energy: -388.722 where: short stacking energy: -171.479 Base-Backbone interact. energy: -2.288 local terms energy: -187.781532 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -36.635 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -557.289966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.289966 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.549 local terms energy: -184.739229 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -36.554 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -490.079939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.079939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.079939 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -140.157 Base-Backbone interact. energy: 0.866 local terms energy: -169.608769 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -37.400 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -227.056957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.056957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.056957 (E_RNA) where: Base-Base interactions energy: -89.125 where: short stacking energy: -87.421 Base-Backbone interact. energy: 0.713 local terms energy: -138.645146 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -11.535 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -242.393669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.393669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.393669 (E_RNA) where: Base-Base interactions energy: -87.139 where: short stacking energy: -67.604 Base-Backbone interact. energy: -0.523 local terms energy: -154.730718 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -3.522 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -205.108653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.108653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.108653 (E_RNA) where: Base-Base interactions energy: -59.917 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.507 local terms energy: -144.684171 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: 7.455 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -751.968841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.968841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.968841 (E_RNA) where: Base-Base interactions energy: -518.622 where: short stacking energy: -227.252 Base-Backbone interact. energy: -1.002 local terms energy: -232.344702 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -59.890 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -749.774144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.774144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.774144 (E_RNA) where: Base-Base interactions energy: -511.581 where: short stacking energy: -218.560 Base-Backbone interact. energy: 0.483 local terms energy: -238.676140 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -60.381 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -705.851061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.851061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.851061 (E_RNA) where: Base-Base interactions energy: -477.163 where: short stacking energy: -212.558 Base-Backbone interact. energy: -0.384 local terms energy: -228.303324 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -62.802 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -678.827333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.827333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.827333 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -197.774 Base-Backbone interact. energy: -1.786 local terms energy: -234.524463 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -65.228 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -595.889630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889630 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.919 local terms energy: -185.229198 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.087 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -558.290994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290994 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -162.469 Base-Backbone interact. energy: -1.585 local terms energy: -196.957556 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -44.970 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -471.500932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.500932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.500932 (E_RNA) where: Base-Base interactions energy: -297.950 where: short stacking energy: -142.255 Base-Backbone interact. energy: 0.530 local terms energy: -174.080817 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -28.442 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -240.466211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.466211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.466211 (E_RNA) where: Base-Base interactions energy: -100.436 where: short stacking energy: -62.132 Base-Backbone interact. energy: 1.339 local terms energy: -141.369938 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: 3.385 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -214.363959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.363959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.363959 (E_RNA) where: Base-Base interactions energy: -74.037 where: short stacking energy: -71.001 Base-Backbone interact. energy: 2.886 local terms energy: -143.212639 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -0.987 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -203.467894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.467894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.467894 (E_RNA) where: Base-Base interactions energy: -65.120 where: short stacking energy: -56.886 Base-Backbone interact. energy: -0.391 local terms energy: -137.957198 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: 4.277 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -757.079190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.079190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.079190 (E_RNA) where: Base-Base interactions energy: -518.977 where: short stacking energy: -228.065 Base-Backbone interact. energy: -0.963 local terms energy: -237.139342 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -61.834 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -749.119748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.119748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.119748 (E_RNA) where: Base-Base interactions energy: -507.697 where: short stacking energy: -212.521 Base-Backbone interact. energy: -0.537 local terms energy: -240.885550 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -68.061 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: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -694.242760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.242760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.242760 (E_RNA) where: Base-Base interactions energy: -469.295 where: short stacking energy: -196.635 Base-Backbone interact. energy: -1.164 local terms energy: -223.783484 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -62.013 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -674.683719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.683719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.683719 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -200.959 Base-Backbone interact. energy: -1.030 local terms energy: -233.251847 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -65.104 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -587.770182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770182 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.885 local terms energy: -207.107011 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -36.163 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -550.431818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431818 (E_RNA) where: Base-Base interactions energy: -358.763 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.221 local terms energy: -191.447381 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -34.309 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: 185 Temperature: 1.200000 Total energy: -450.448115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.448115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.448115 (E_RNA) where: Base-Base interactions energy: -292.999 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.892 local terms energy: -156.556926 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -26.966 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: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -238.269884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.269884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.269884 (E_RNA) where: Base-Base interactions energy: -93.715 where: short stacking energy: -76.555 Base-Backbone interact. energy: 2.221 local terms energy: -146.775666 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -0.604 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: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -235.041581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.041581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.041581 (E_RNA) where: Base-Base interactions energy: -87.968 where: short stacking energy: -82.523 Base-Backbone interact. energy: 0.089 local terms energy: -147.162850 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -2.766 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -199.637595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.637595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.637595 (E_RNA) where: Base-Base interactions energy: -81.513 where: short stacking energy: -65.082 Base-Backbone interact. energy: -0.860 local terms energy: -117.265370 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: 10.867 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: 186 Temperature: 0.900000 Total energy: -772.905208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.905208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.905208 (E_RNA) where: Base-Base interactions energy: -534.879 where: short stacking energy: -236.551 Base-Backbone interact. energy: -1.551 local terms energy: -236.475297 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -69.963 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -744.747877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.747877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.747877 (E_RNA) where: Base-Base interactions energy: -522.963 where: short stacking energy: -212.958 Base-Backbone interact. energy: -1.176 local terms energy: -220.609004 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -32.616 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -721.199914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.199914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.199914 (E_RNA) where: Base-Base interactions energy: -484.758 where: short stacking energy: -221.525 Base-Backbone interact. energy: -0.510 local terms energy: -235.932471 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -64.269 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -682.392443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.392443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.392443 (E_RNA) where: Base-Base interactions energy: -454.158 where: short stacking energy: -220.154 Base-Backbone interact. energy: -1.024 local terms energy: -227.210931 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -28.993 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: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -595.529377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.529377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529377 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.592 local terms energy: -205.041894 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -44.376 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -586.829481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829481 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.366 local terms energy: -184.616419 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -40.937 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -431.774003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.774003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.774003 (E_RNA) where: Base-Base interactions energy: -272.615 where: short stacking energy: -129.774 Base-Backbone interact. energy: 0.578 local terms energy: -159.737354 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -27.069 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -226.438530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.438530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.438530 (E_RNA) where: Base-Base interactions energy: -78.661 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.261 local terms energy: -147.516851 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: 5.928 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -240.211276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.211276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.211276 (E_RNA) where: Base-Base interactions energy: -99.393 where: short stacking energy: -69.989 Base-Backbone interact. energy: 1.086 local terms energy: -141.903845 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -7.071 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: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -236.766694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.766694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.766694 (E_RNA) where: Base-Base interactions energy: -102.127 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.621 local terms energy: -134.018968 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -7.898 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -782.853752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.853752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.853752 (E_RNA) where: Base-Base interactions energy: -528.650 where: short stacking energy: -221.514 Base-Backbone interact. energy: -2.794 local terms energy: -251.409584 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -71.794 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -745.121324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.121324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.121324 (E_RNA) where: Base-Base interactions energy: -501.965 where: short stacking energy: -225.826 Base-Backbone interact. energy: -1.445 local terms energy: -241.710613 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -70.134 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: 187 Temperature: 1.000000 Total energy: -730.353892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.353892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.353892 (E_RNA) where: Base-Base interactions energy: -497.207 where: short stacking energy: -213.805 Base-Backbone interact. energy: -1.342 local terms energy: -231.805110 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -56.069 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -691.532470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.532470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.532470 (E_RNA) where: Base-Base interactions energy: -467.359 where: short stacking energy: -218.276 Base-Backbone interact. energy: -0.046 local terms energy: -224.127414 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -62.862 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -612.002426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.002426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.002426 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -171.326 Base-Backbone interact. energy: 1.792 local terms energy: -203.060395 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -48.101 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -550.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468256 (E_RNA) where: Base-Base interactions energy: -348.785 where: short stacking energy: -151.432 Base-Backbone interact. energy: -2.458 local terms energy: -199.224619 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -41.722 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: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -407.980673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.980673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.980673 (E_RNA) where: Base-Base interactions energy: -239.045 where: short stacking energy: -115.532 Base-Backbone interact. energy: -0.525 local terms energy: -168.410262 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -21.813 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -243.411201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.411201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.411201 (E_RNA) where: Base-Base interactions energy: -103.852 where: short stacking energy: -70.136 Base-Backbone interact. energy: 0.363 local terms energy: -139.923132 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -3.148 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -200.954143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.954143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.954143 (E_RNA) where: Base-Base interactions energy: -74.568 where: short stacking energy: -72.904 Base-Backbone interact. energy: -0.693 local terms energy: -125.693545 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -2.296 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -203.739132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.739132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.739132 (E_RNA) where: Base-Base interactions energy: -79.850 where: short stacking energy: -74.533 Base-Backbone interact. energy: 0.088 local terms energy: -123.976934 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: 9.839 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -768.779804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.779804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.779804 (E_RNA) where: Base-Base interactions energy: -531.185 where: short stacking energy: -227.974 Base-Backbone interact. energy: -2.151 local terms energy: -235.443408 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -70.582 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -744.790248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.790248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.790248 (E_RNA) where: Base-Base interactions energy: -502.835 where: short stacking energy: -226.814 Base-Backbone interact. energy: -1.092 local terms energy: -240.863311 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -68.878 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -704.519733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.519733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.519733 (E_RNA) where: Base-Base interactions energy: -471.144 where: short stacking energy: -211.701 Base-Backbone interact. energy: -1.349 local terms energy: -232.026649 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -60.573 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: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -651.660605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.660605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.660605 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -201.940 Base-Backbone interact. energy: -0.384 local terms energy: -213.079566 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -54.489 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -614.969390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.969390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.969390 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -172.235 Base-Backbone interact. energy: 1.369 local terms energy: -194.789738 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -45.363 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -571.563454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.563454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563454 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.366 local terms energy: -189.579123 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -38.667 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -417.501402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.501402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.501402 (E_RNA) where: Base-Base interactions energy: -237.098 where: short stacking energy: -116.541 Base-Backbone interact. energy: -1.250 local terms energy: -179.153656 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -23.876 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -231.672428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.672428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.672428 (E_RNA) where: Base-Base interactions energy: -85.458 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.583 local terms energy: -145.630566 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: 0.139 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -215.601294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.601294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.601294 (E_RNA) where: Base-Base interactions energy: -80.433 where: short stacking energy: -70.633 Base-Backbone interact. energy: 0.771 local terms energy: -135.938528 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -0.479 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -196.134547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.134547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.134547 (E_RNA) where: Base-Base interactions energy: -64.595 where: short stacking energy: -58.228 Base-Backbone interact. energy: -0.846 local terms energy: -130.693957 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -2.167 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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -775.150993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.150993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.150993 (E_RNA) where: Base-Base interactions energy: -525.408 where: short stacking energy: -231.716 Base-Backbone interact. energy: 0.771 local terms energy: -250.514247 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -66.780 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -750.735099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.735099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.735099 (E_RNA) where: Base-Base interactions energy: -517.062 where: short stacking energy: -235.851 Base-Backbone interact. energy: 0.854 local terms energy: -234.527297 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -695.639006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.639006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.639006 (E_RNA) where: Base-Base interactions energy: -461.417 where: short stacking energy: -211.961 Base-Backbone interact. energy: -2.698 local terms energy: -231.524347 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -60.799 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -652.120773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.120773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.120773 (E_RNA) where: Base-Base interactions energy: -455.231 where: short stacking energy: -180.221 Base-Backbone interact. energy: -2.177 local terms energy: -194.712308 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -47.723 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -638.487174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.487174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.487174 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -201.585 Base-Backbone interact. energy: 0.557 local terms energy: -213.044853 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -51.829 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -600.455414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.455414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455414 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -169.251 Base-Backbone interact. energy: -1.652 local terms energy: -189.170597 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -39.170 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -414.644284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.644284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.644284 (E_RNA) where: Base-Base interactions energy: -263.692 where: short stacking energy: -123.505 Base-Backbone interact. energy: 0.265 local terms energy: -151.217647 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -15.315 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -248.689470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.689470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.689470 (E_RNA) where: Base-Base interactions energy: -106.943 where: short stacking energy: -72.659 Base-Backbone interact. energy: 0.454 local terms energy: -142.200779 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -21.814 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -220.071144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.071144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.071144 (E_RNA) where: Base-Base interactions energy: -88.013 where: short stacking energy: -87.480 Base-Backbone interact. energy: 0.520 local terms energy: -132.578445 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -13.081 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -203.872378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.872378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.872378 (E_RNA) where: Base-Base interactions energy: -65.249 where: short stacking energy: -59.884 Base-Backbone interact. energy: 2.515 local terms energy: -141.137929 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: 2.484 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: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -768.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.349564 (E_RNA) where: Base-Base interactions energy: -522.795 where: short stacking energy: -224.807 Base-Backbone interact. energy: -1.740 local terms energy: -243.814514 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -30.965 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -742.548973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.548973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.548973 (E_RNA) where: Base-Base interactions energy: -512.133 where: short stacking energy: -223.138 Base-Backbone interact. energy: -0.927 local terms energy: -229.488734 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -62.150 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: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -711.103345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.103345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.103345 (E_RNA) where: Base-Base interactions energy: -472.206 where: short stacking energy: -207.423 Base-Backbone interact. energy: -1.974 local terms energy: -236.923618 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -63.404 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -640.856270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.856270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.856270 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -186.396 Base-Backbone interact. energy: -1.622 local terms energy: -206.774527 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -53.956 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -642.143798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.143798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.143798 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -194.298 Base-Backbone interact. energy: -1.601 local terms energy: -212.607425 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -55.027 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -611.446908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.446908 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -166.241 Base-Backbone interact. energy: -1.943 local terms energy: -195.566387 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -43.353 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -452.671737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.671737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.671737 (E_RNA) where: Base-Base interactions energy: -290.926 where: short stacking energy: -137.967 Base-Backbone interact. energy: -1.285 local terms energy: -160.461168 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -26.302 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -290.250442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.250442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.250442 (E_RNA) where: Base-Base interactions energy: -148.808 where: short stacking energy: -101.703 Base-Backbone interact. energy: 0.488 local terms energy: -141.930666 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -7.541 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -227.640070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.640070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.640070 (E_RNA) where: Base-Base interactions energy: -87.961 where: short stacking energy: -77.658 Base-Backbone interact. energy: -1.201 local terms energy: -138.477845 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -6.664 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -193.199863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.199863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.199863 (E_RNA) where: Base-Base interactions energy: -68.464 where: short stacking energy: -51.205 Base-Backbone interact. energy: 1.264 local terms energy: -125.999511 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: 9.970 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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -780.904978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.904978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.904978 (E_RNA) where: Base-Base interactions energy: -528.792 where: short stacking energy: -240.703 Base-Backbone interact. energy: -1.424 local terms energy: -250.688547 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -70.372 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: 191 Temperature: 0.950000 Total energy: -737.346327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.346327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.346327 (E_RNA) where: Base-Base interactions energy: -503.752 where: short stacking energy: -218.697 Base-Backbone interact. energy: -4.159 local terms energy: -229.435410 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -61.136 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -689.237647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.237647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.237647 (E_RNA) where: Base-Base interactions energy: -465.366 where: short stacking energy: -205.040 Base-Backbone interact. energy: -0.260 local terms energy: -223.612421 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -58.011 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -635.353772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.353772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.353772 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -181.325 Base-Backbone interact. energy: -0.183 local terms energy: -209.110237 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -56.308 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: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -655.943634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.943634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.943634 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -201.396 Base-Backbone interact. energy: -0.261 local terms energy: -228.169622 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -56.405 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -572.385823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385823 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.822 local terms energy: -180.650473 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.247 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -427.699705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.699705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.699705 (E_RNA) where: Base-Base interactions energy: -273.753 where: short stacking energy: -117.079 Base-Backbone interact. energy: 1.385 local terms energy: -155.332393 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -27.035 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -328.568645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.568645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.568645 (E_RNA) where: Base-Base interactions energy: -172.912 where: short stacking energy: -101.437 Base-Backbone interact. energy: 1.347 local terms energy: -157.003135 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -27.349 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -212.239485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.239485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.239485 (E_RNA) where: Base-Base interactions energy: -83.207 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.411 local terms energy: -128.621572 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -7.959 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -217.144091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.144091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.144091 (E_RNA) where: Base-Base interactions energy: -79.047 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.646 local terms energy: -137.450832 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -7.058 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -744.790317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.790317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.790317 (E_RNA) where: Base-Base interactions energy: -522.645 where: short stacking energy: -212.098 Base-Backbone interact. energy: -0.959 local terms energy: -221.186419 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -62.087 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -763.158160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.158160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.158160 (E_RNA) where: Base-Base interactions energy: -539.812 where: short stacking energy: -224.666 Base-Backbone interact. energy: -1.743 local terms energy: -221.603009 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -29.051 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -657.036874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.036874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.036874 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -203.022 Base-Backbone interact. energy: -1.014 local terms energy: -221.354515 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -54.119 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -700.593659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.593659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.593659 (E_RNA) where: Base-Base interactions energy: -477.661 where: short stacking energy: -200.708 Base-Backbone interact. energy: -1.410 local terms energy: -221.522584 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -58.169 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -625.874445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.874445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.874445 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -190.278 Base-Backbone interact. energy: -0.488 local terms energy: -206.877694 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -55.452 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: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -550.318931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318931 (E_RNA) where: Base-Base interactions energy: -367.900 where: short stacking energy: -177.426 Base-Backbone interact. energy: -1.347 local terms energy: -181.072750 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -35.438 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: 192 Temperature: 1.200000 Total energy: -397.344621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.344621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.344621 (E_RNA) where: Base-Base interactions energy: -236.646 where: short stacking energy: -123.531 Base-Backbone interact. energy: -1.687 local terms energy: -159.011913 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -20.374 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -314.993471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.993471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.993471 (E_RNA) where: Base-Base interactions energy: -175.698 where: short stacking energy: -89.425 Base-Backbone interact. energy: 0.022 local terms energy: -139.317662 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -4.849 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -252.337151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.337151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.337151 (E_RNA) where: Base-Base interactions energy: -124.617 where: short stacking energy: -84.097 Base-Backbone interact. energy: 1.335 local terms energy: -129.055360 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -0.528 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -193.235532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.235532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.235532 (E_RNA) where: Base-Base interactions energy: -78.201 where: short stacking energy: -50.566 Base-Backbone interact. energy: 5.230 local terms energy: -120.264683 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: 5.074 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -754.656923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.656923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.656923 (E_RNA) where: Base-Base interactions energy: -506.259 where: short stacking energy: -213.363 Base-Backbone interact. energy: -5.464 local terms energy: -242.933691 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -64.429 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -764.924746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.924746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.924746 (E_RNA) where: Base-Base interactions energy: -525.569 where: short stacking energy: -223.901 Base-Backbone interact. energy: -1.296 local terms energy: -238.060069 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -62.195 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -656.791156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.791156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.791156 (E_RNA) where: Base-Base interactions energy: -446.990 where: short stacking energy: -194.406 Base-Backbone interact. energy: -1.110 local terms energy: -208.691175 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -53.211 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -701.952888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.952888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.952888 (E_RNA) where: Base-Base interactions energy: -468.815 where: short stacking energy: -215.921 Base-Backbone interact. energy: -1.457 local terms energy: -231.680945 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -63.360 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -631.162279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.162279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.162279 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -192.437 Base-Backbone interact. energy: -0.936 local terms energy: -218.042087 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -56.376 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -521.519048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.519048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.519048 (E_RNA) where: Base-Base interactions energy: -338.488 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.549 local terms energy: -182.481551 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -30.060 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -412.400424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.400424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.400424 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.364 local terms energy: -158.666902 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -16.092 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -249.983531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.983531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.983531 (E_RNA) where: Base-Base interactions energy: -89.715 where: short stacking energy: -75.938 Base-Backbone interact. energy: 0.563 local terms energy: -160.830926 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -9.799 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: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -276.765974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.765974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.765974 (E_RNA) where: Base-Base interactions energy: -131.383 where: short stacking energy: -63.430 Base-Backbone interact. energy: 0.017 local terms energy: -145.400247 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -21.354 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -217.173397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.173397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.173397 (E_RNA) where: Base-Base interactions energy: -83.455 where: short stacking energy: -73.096 Base-Backbone interact. energy: -1.388 local terms energy: -132.330159 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: 5.790 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -771.495718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.495718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.495718 (E_RNA) where: Base-Base interactions energy: -535.162 where: short stacking energy: -241.698 Base-Backbone interact. energy: -1.056 local terms energy: -235.277579 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -72.991 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -739.245848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.245848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.245848 (E_RNA) where: Base-Base interactions energy: -500.399 where: short stacking energy: -217.745 Base-Backbone interact. energy: -2.052 local terms energy: -236.794527 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -37.866 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -730.598495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.598495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.598495 (E_RNA) where: Base-Base interactions energy: -492.687 where: short stacking energy: -219.076 Base-Backbone interact. energy: -2.804 local terms energy: -235.107172 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -63.645 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -625.171190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.171190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.171190 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -183.158 Base-Backbone interact. energy: -1.521 local terms energy: -193.970584 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.093 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -634.580238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.580238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.580238 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -198.302 Base-Backbone interact. energy: -0.790 local terms energy: -205.769100 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -48.212 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -488.129488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.129488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129488 (E_RNA) where: Base-Base interactions energy: -307.891 where: short stacking energy: -139.477 Base-Backbone interact. energy: 0.696 local terms energy: -180.934520 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -32.176 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: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -421.012957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.012957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.012957 (E_RNA) where: Base-Base interactions energy: -265.668 where: short stacking energy: -103.751 Base-Backbone interact. energy: -3.525 local terms energy: -151.820514 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -19.113 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -243.795112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.795112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.795112 (E_RNA) where: Base-Base interactions energy: -95.640 where: short stacking energy: -71.893 Base-Backbone interact. energy: -0.256 local terms energy: -147.899720 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: 3.000 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -232.086171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.086171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.086171 (E_RNA) where: Base-Base interactions energy: -97.574 where: short stacking energy: -64.550 Base-Backbone interact. energy: -0.045 local terms energy: -134.467263 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -7.438 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -258.433543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.433543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.433543 (E_RNA) where: Base-Base interactions energy: -128.775 where: short stacking energy: -80.844 Base-Backbone interact. energy: -1.013 local terms energy: -128.645548 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -4.017 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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -771.079549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.079549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.079549 (E_RNA) where: Base-Base interactions energy: -523.225 where: short stacking energy: -234.360 Base-Backbone interact. energy: -0.256 local terms energy: -247.598337 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -69.578 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: 195 Temperature: 0.950000 Total energy: -725.917907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.917907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.917907 (E_RNA) where: Base-Base interactions energy: -495.527 where: short stacking energy: -207.126 Base-Backbone interact. energy: -2.239 local terms energy: -228.151684 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -30.243 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: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -706.051337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.051337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.051337 (E_RNA) where: Base-Base interactions energy: -461.747 where: short stacking energy: -188.791 Base-Backbone interact. energy: -0.492 local terms energy: -243.812663 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -62.081 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: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -649.123331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.123331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.123331 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.805 local terms energy: -223.778027 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -55.344 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: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -631.593074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.593074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.593074 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -201.380 Base-Backbone interact. energy: -0.698 local terms energy: -202.922980 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -55.371 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: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -514.961454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.961454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.961454 (E_RNA) where: Base-Base interactions energy: -343.185 where: short stacking energy: -162.279 Base-Backbone interact. energy: -1.257 local terms energy: -170.519587 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -38.271 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -436.406865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.406865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.406865 (E_RNA) where: Base-Base interactions energy: -284.211 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.645 local terms energy: -151.550882 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -18.306 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -248.864012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.864012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.864012 (E_RNA) where: Base-Base interactions energy: -93.706 where: short stacking energy: -83.814 Base-Backbone interact. energy: -0.343 local terms energy: -154.815078 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -12.957 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: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -216.260904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.260904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.260904 (E_RNA) where: Base-Base interactions energy: -69.376 where: short stacking energy: -50.173 Base-Backbone interact. energy: -1.184 local terms energy: -145.700914 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: 6.652 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -257.144066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.144066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.144066 (E_RNA) where: Base-Base interactions energy: -120.091 where: short stacking energy: -79.904 Base-Backbone interact. energy: 2.748 local terms energy: -139.800839 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -5.878 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -773.234681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.234681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.234681 (E_RNA) where: Base-Base interactions energy: -526.558 where: short stacking energy: -234.710 Base-Backbone interact. energy: -0.268 local terms energy: -246.409181 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -69.304 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -742.742221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.742221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.742221 (E_RNA) where: Base-Base interactions energy: -503.974 where: short stacking energy: -227.472 Base-Backbone interact. energy: -2.420 local terms energy: -236.348557 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -64.532 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -697.261667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.261667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.261667 (E_RNA) where: Base-Base interactions energy: -470.058 where: short stacking energy: -209.858 Base-Backbone interact. energy: -2.566 local terms energy: -224.638272 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -651.486030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.486030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.486030 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -192.991 Base-Backbone interact. energy: -0.197 local terms energy: -206.642339 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -22.024 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -629.714404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.714404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.714404 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -203.699 Base-Backbone interact. energy: -1.852 local terms energy: -216.020296 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -60.307 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -507.467248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.467248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467248 (E_RNA) where: Base-Base interactions energy: -301.242 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.564 local terms energy: -205.660400 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -43.254 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -371.753382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.753382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.753382 (E_RNA) where: Base-Base interactions energy: -217.110 where: short stacking energy: -100.067 Base-Backbone interact. energy: 4.353 local terms energy: -158.996861 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -16.586 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -229.661182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.661182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.661182 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -65.115 Base-Backbone interact. energy: -0.802 local terms energy: -158.308155 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -2.977 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: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -226.424069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.424069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.424069 (E_RNA) where: Base-Base interactions energy: -89.364 where: short stacking energy: -67.947 Base-Backbone interact. energy: 0.060 local terms energy: -137.120123 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -8.079 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: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -198.518123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.518123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.518123 (E_RNA) where: Base-Base interactions energy: -80.966 where: short stacking energy: -70.102 Base-Backbone interact. energy: -1.180 local terms energy: -116.371981 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: 4.137 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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -782.137301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.137301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.137301 (E_RNA) where: Base-Base interactions energy: -529.178 where: short stacking energy: -235.408 Base-Backbone interact. energy: -0.235 local terms energy: -252.724959 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -73.028 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -736.648999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.648999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.648999 (E_RNA) where: Base-Base interactions energy: -517.843 where: short stacking energy: -230.789 Base-Backbone interact. energy: -2.472 local terms energy: -216.333802 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -58.483 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: 197 Temperature: 1.000000 Total energy: -708.491810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.491810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.491810 (E_RNA) where: Base-Base interactions energy: -482.489 where: short stacking energy: -207.297 Base-Backbone interact. energy: -1.939 local terms energy: -224.063791 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -59.774 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -649.323652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.323652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.323652 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -185.084 Base-Backbone interact. energy: -0.353 local terms energy: -204.964912 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -53.437 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -611.745595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.745595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.745595 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -177.569 Base-Backbone interact. energy: -0.277 local terms energy: -218.270055 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -53.021 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -494.529858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.529858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.529858 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -153.380 Base-Backbone interact. energy: -2.168 local terms energy: -165.744728 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -34.093 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -372.027317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.027317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.027317 (E_RNA) where: Base-Base interactions energy: -228.264 where: short stacking energy: -118.309 Base-Backbone interact. energy: 1.627 local terms energy: -145.389740 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -20.003 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -286.452696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.452696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.452696 (E_RNA) where: Base-Base interactions energy: -143.232 where: short stacking energy: -76.538 Base-Backbone interact. energy: -1.246 local terms energy: -141.975332 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -15.368 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -200.187924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.187924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.187924 (E_RNA) where: Base-Base interactions energy: -83.398 where: short stacking energy: -52.228 Base-Backbone interact. energy: 0.807 local terms energy: -117.597330 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: 3.517 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: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -205.270210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.270210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.270210 (E_RNA) where: Base-Base interactions energy: -77.222 where: short stacking energy: -73.973 Base-Backbone interact. energy: 1.002 local terms energy: -129.050603 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -1.286 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -766.312468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.312468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.312468 (E_RNA) where: Base-Base interactions energy: -535.941 where: short stacking energy: -227.703 Base-Backbone interact. energy: -0.795 local terms energy: -229.576419 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -65.121 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -763.487906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.487906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.487906 (E_RNA) where: Base-Base interactions energy: -514.607 where: short stacking energy: -221.272 Base-Backbone interact. energy: -1.001 local terms energy: -247.879994 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -32.532 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -672.487187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.487187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.487187 (E_RNA) where: Base-Base interactions energy: -456.985 where: short stacking energy: -197.997 Base-Backbone interact. energy: -0.529 local terms energy: -214.972624 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -47.425 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: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -683.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.111651 (E_RNA) where: Base-Base interactions energy: -459.208 where: short stacking energy: -195.638 Base-Backbone interact. energy: -2.679 local terms energy: -221.225465 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -57.181 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -578.022149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022149 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.530 local terms energy: -197.491612 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -42.225 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -487.759470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.759470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.759470 (E_RNA) where: Base-Base interactions energy: -308.220 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.399 local terms energy: -179.140542 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -33.641 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -431.630377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.630377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630377 (E_RNA) where: Base-Base interactions energy: -260.383 where: short stacking energy: -126.311 Base-Backbone interact. energy: 0.480 local terms energy: -171.727805 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -23.801 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -250.821835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.821835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.821835 (E_RNA) where: Base-Base interactions energy: -126.104 where: short stacking energy: -87.861 Base-Backbone interact. energy: 0.019 local terms energy: -124.737305 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -5.765 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -228.081460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.081460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.081460 (E_RNA) where: Base-Base interactions energy: -86.482 where: short stacking energy: -71.655 Base-Backbone interact. energy: 1.911 local terms energy: -143.510845 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: 2.300 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -238.733635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.733635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.733635 (E_RNA) where: Base-Base interactions energy: -99.854 where: short stacking energy: -66.092 Base-Backbone interact. energy: 0.293 local terms energy: -139.172500 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -3.108 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -740.305411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.305411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.305411 (E_RNA) where: Base-Base interactions energy: -510.207 where: short stacking energy: -216.858 Base-Backbone interact. energy: -4.400 local terms energy: -225.698901 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -59.777 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -750.710304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.710304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.710304 (E_RNA) where: Base-Base interactions energy: -517.135 where: short stacking energy: -227.687 Base-Backbone interact. energy: -0.333 local terms energy: -233.242505 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -30.206 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -678.671929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.671929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.671929 (E_RNA) where: Base-Base interactions energy: -453.815 where: short stacking energy: -204.025 Base-Backbone interact. energy: -1.849 local terms energy: -223.007374 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -52.101 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -679.696727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.696727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.696727 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -190.864 Base-Backbone interact. energy: -1.176 local terms energy: -229.038687 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -67.099 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -602.449094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.449094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449094 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.159 local terms energy: -216.456032 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -45.299 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -517.692964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692964 (E_RNA) where: Base-Base interactions energy: -317.422 where: short stacking energy: -153.837 Base-Backbone interact. energy: 0.134 local terms energy: -200.404669 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -41.897 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -450.666023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.666023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.666023 (E_RNA) where: Base-Base interactions energy: -278.032 where: short stacking energy: -125.180 Base-Backbone interact. energy: -1.394 local terms energy: -171.240381 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -27.351 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -239.776040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.776040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.776040 (E_RNA) where: Base-Base interactions energy: -101.160 where: short stacking energy: -54.040 Base-Backbone interact. energy: -0.353 local terms energy: -138.263141 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -3.220 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -227.790775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.790775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.790775 (E_RNA) where: Base-Base interactions energy: -89.968 where: short stacking energy: -79.608 Base-Backbone interact. energy: -0.573 local terms energy: -137.250482 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: 0.254 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: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -203.374591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.374591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.374591 (E_RNA) where: Base-Base interactions energy: -83.649 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.709 local terms energy: -119.016899 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -9.859 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -781.705168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.705168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.705168 (E_RNA) where: Base-Base interactions energy: -532.549 where: short stacking energy: -234.208 Base-Backbone interact. energy: -1.675 local terms energy: -247.481076 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -69.363 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: 200 Temperature: 0.950000 Total energy: -731.721541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.721541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.721541 (E_RNA) where: Base-Base interactions energy: -505.562 where: short stacking energy: -222.732 Base-Backbone interact. energy: 0.894 local terms energy: -227.053005 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -59.840 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -695.529224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.529224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.529224 (E_RNA) where: Base-Base interactions energy: -473.379 where: short stacking energy: -207.864 Base-Backbone interact. energy: 1.314 local terms energy: -223.464322 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -61.549 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -652.295908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.295908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.295908 (E_RNA) where: Base-Base interactions energy: -450.599 where: short stacking energy: -195.319 Base-Backbone interact. energy: -0.593 local terms energy: -201.104423 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -52.254 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -617.675174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.675174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.675174 (E_RNA) where: Base-Base interactions energy: -403.743 where: short stacking energy: -187.711 Base-Backbone interact. energy: -0.379 local terms energy: -213.553283 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -54.591 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -468.077836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.077836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.077836 (E_RNA) where: Base-Base interactions energy: -287.709 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.992 local terms energy: -179.377361 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -25.070 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -424.387813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.387813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.387813 (E_RNA) where: Base-Base interactions energy: -252.984 where: short stacking energy: -117.722 Base-Backbone interact. energy: 1.139 local terms energy: -172.542255 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -24.085 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -265.457200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.457200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.457200 (E_RNA) where: Base-Base interactions energy: -127.103 where: short stacking energy: -79.018 Base-Backbone interact. energy: -1.605 local terms energy: -136.749211 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -3.619 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -219.073342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.073342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.073342 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.294 local terms energy: -123.436439 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: 6.456 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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -205.721172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.721172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.721172 (E_RNA) where: Base-Base interactions energy: -66.425 where: short stacking energy: -54.013 Base-Backbone interact. energy: 0.838 local terms energy: -140.133641 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: 9.631 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -776.055268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.055268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.055268 (E_RNA) where: Base-Base interactions energy: -528.977 where: short stacking energy: -230.005 Base-Backbone interact. energy: -2.340 local terms energy: -244.738145 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -66.430 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -741.478088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.478088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.478088 (E_RNA) where: Base-Base interactions energy: -512.024 where: short stacking energy: -214.612 Base-Backbone interact. energy: -2.659 local terms energy: -226.794427 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -65.403 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -686.453244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.453244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.453244 (E_RNA) where: Base-Base interactions energy: -463.138 where: short stacking energy: -180.408 Base-Backbone interact. energy: -1.476 local terms energy: -221.839190 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -49.470 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -652.904736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.904736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.904736 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -211.726 Base-Backbone interact. energy: -0.383 local terms energy: -227.260879 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -61.385 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -655.692932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.692932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.692932 (E_RNA) where: Base-Base interactions energy: -443.754 where: short stacking energy: -209.140 Base-Backbone interact. energy: -2.208 local terms energy: -209.731341 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -52.825 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -471.258263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.258263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.258263 (E_RNA) where: Base-Base interactions energy: -288.919 where: short stacking energy: -138.942 Base-Backbone interact. energy: -0.620 local terms energy: -181.719929 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -37.260 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -468.619877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.619877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.619877 (E_RNA) where: Base-Base interactions energy: -294.191 where: short stacking energy: -141.357 Base-Backbone interact. energy: 2.938 local terms energy: -177.367364 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -36.014 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -247.872227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.872227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.872227 (E_RNA) where: Base-Base interactions energy: -103.523 where: short stacking energy: -65.869 Base-Backbone interact. energy: 1.613 local terms energy: -145.962176 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -3.812 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -239.179316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.179316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.179316 (E_RNA) where: Base-Base interactions energy: -115.335 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.360 local terms energy: -123.484077 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: 11.415 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: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -206.734504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.734504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734504 (E_RNA) where: Base-Base interactions energy: -99.951 where: short stacking energy: -80.415 Base-Backbone interact. energy: 1.448 local terms energy: -108.231532 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -3.130 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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -773.889310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.889310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.889310 (E_RNA) where: Base-Base interactions energy: -537.745 where: short stacking energy: -231.534 Base-Backbone interact. energy: -0.521 local terms energy: -235.623267 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -70.843 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -729.528124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.528124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.528124 (E_RNA) where: Base-Base interactions energy: -488.921 where: short stacking energy: -207.086 Base-Backbone interact. energy: -3.010 local terms energy: -237.596647 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -62.723 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -701.708657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.708657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.708657 (E_RNA) where: Base-Base interactions energy: -467.219 where: short stacking energy: -210.166 Base-Backbone interact. energy: -0.992 local terms energy: -233.498341 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -62.478 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -652.320444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.320444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.320444 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -192.404 Base-Backbone interact. energy: -1.456 local terms energy: -223.024101 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -62.570 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -637.568515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.568515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.568515 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -197.370 Base-Backbone interact. energy: -1.577 local terms energy: -216.914050 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -51.660 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -502.138987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.138987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.138987 (E_RNA) where: Base-Base interactions energy: -333.434 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.673 local terms energy: -168.031526 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -45.100 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -466.115465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.115465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.115465 (E_RNA) where: Base-Base interactions energy: -288.114 where: short stacking energy: -153.501 Base-Backbone interact. energy: -3.784 local terms energy: -174.217073 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.686 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -319.141284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.141284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.141284 (E_RNA) where: Base-Base interactions energy: -174.140 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.391 local terms energy: -144.610165 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -16.163 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: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -215.957291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.957291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.957291 (E_RNA) where: Base-Base interactions energy: -70.296 where: short stacking energy: -55.323 Base-Backbone interact. energy: -0.506 local terms energy: -145.155616 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: 0.677 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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -207.748387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.748387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.748387 (E_RNA) where: Base-Base interactions energy: -70.502 where: short stacking energy: -68.000 Base-Backbone interact. energy: -0.194 local terms energy: -137.052211 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -22.621 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -766.248593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.248593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.248593 (E_RNA) where: Base-Base interactions energy: -526.486 where: short stacking energy: -216.272 Base-Backbone interact. energy: -1.474 local terms energy: -238.288424 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -63.129 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -720.981201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.981201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.981201 (E_RNA) where: Base-Base interactions energy: -509.846 where: short stacking energy: -224.540 Base-Backbone interact. energy: 0.387 local terms energy: -211.522079 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -53.238 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -712.636314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.636314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.636314 (E_RNA) where: Base-Base interactions energy: -481.387 where: short stacking energy: -210.397 Base-Backbone interact. energy: -1.686 local terms energy: -229.563852 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -61.359 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -669.445263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.445263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.445263 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -183.271 Base-Backbone interact. energy: -3.012 local terms energy: -225.421442 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -56.130 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: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -581.133081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133081 (E_RNA) where: Base-Base interactions energy: -381.759 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.519 local terms energy: -198.854660 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -39.388 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -513.255851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.255851 (E_RNA) where: Base-Base interactions energy: -318.998 where: short stacking energy: -143.894 Base-Backbone interact. energy: -1.141 local terms energy: -193.116166 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -42.730 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -463.165989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.165989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.165989 (E_RNA) where: Base-Base interactions energy: -301.744 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.038 local terms energy: -161.383741 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -44.074 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -308.297427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.297427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.297427 (E_RNA) where: Base-Base interactions energy: -156.593 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.487 local terms energy: -151.217510 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -4.849 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -231.475796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.475796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.475796 (E_RNA) where: Base-Base interactions energy: -93.674 where: short stacking energy: -64.297 Base-Backbone interact. energy: 0.216 local terms energy: -138.018648 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -1.229 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -198.240605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.240605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.240605 (E_RNA) where: Base-Base interactions energy: -78.529 where: short stacking energy: -60.330 Base-Backbone interact. energy: 2.912 local terms energy: -122.622951 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: 11.350 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: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -771.546778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.546778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.546778 (E_RNA) where: Base-Base interactions energy: -525.919 where: short stacking energy: -219.726 Base-Backbone interact. energy: -1.689 local terms energy: -243.939055 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -32.002 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -703.788864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.788864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.788864 (E_RNA) where: Base-Base interactions energy: -484.492 where: short stacking energy: -218.611 Base-Backbone interact. energy: -1.498 local terms energy: -217.799235 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -62.009 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -705.368460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.368460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.368460 (E_RNA) where: Base-Base interactions energy: -484.217 where: short stacking energy: -204.032 Base-Backbone interact. energy: 0.008 local terms energy: -221.159002 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -56.649 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -669.734335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.734335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.734335 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -199.119 Base-Backbone interact. energy: 2.119 local terms energy: -233.423628 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -59.858 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -672.873313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.873313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.873313 (E_RNA) where: Base-Base interactions energy: -464.242 where: short stacking energy: -200.360 Base-Backbone interact. energy: -0.501 local terms energy: -208.130022 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -47.595 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -501.194687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.194687 (E_RNA) where: Base-Base interactions energy: -306.993 where: short stacking energy: -124.146 Base-Backbone interact. energy: -0.924 local terms energy: -193.278213 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -34.039 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -438.458680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.458680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.458680 (E_RNA) where: Base-Base interactions energy: -269.000 where: short stacking energy: -136.445 Base-Backbone interact. energy: 0.132 local terms energy: -169.590431 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -30.786 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: 204 Temperature: 1.250000 Total energy: -278.550541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.550541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.550541 (E_RNA) where: Base-Base interactions energy: -136.833 where: short stacking energy: -81.458 Base-Backbone interact. energy: -1.342 local terms energy: -140.375217 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -4.037 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: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -236.702126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.702126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.702126 (E_RNA) where: Base-Base interactions energy: -105.747 where: short stacking energy: -70.839 Base-Backbone interact. energy: -1.025 local terms energy: -129.930524 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: 8.060 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: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -198.389604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.389604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.389604 (E_RNA) where: Base-Base interactions energy: -74.706 where: short stacking energy: -60.245 Base-Backbone interact. energy: -0.571 local terms energy: -123.112076 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: 4.156 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -752.592572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.592572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.592572 (E_RNA) where: Base-Base interactions energy: -504.810 where: short stacking energy: -217.843 Base-Backbone interact. energy: -0.973 local terms energy: -246.808853 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -37.020 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -735.326024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.326024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.326024 (E_RNA) where: Base-Base interactions energy: -506.052 where: short stacking energy: -201.897 Base-Backbone interact. energy: -2.776 local terms energy: -226.498227 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -64.269 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: 205 Temperature: 1.000000 Total energy: -696.730309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.730309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.730309 (E_RNA) where: Base-Base interactions energy: -467.943 where: short stacking energy: -210.472 Base-Backbone interact. energy: 1.502 local terms energy: -230.288788 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -66.141 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -676.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.632056 (E_RNA) where: Base-Base interactions energy: -468.168 where: short stacking energy: -192.959 Base-Backbone interact. energy: -0.783 local terms energy: -207.680927 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -54.916 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -623.820499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.820499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.820499 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -169.205 Base-Backbone interact. energy: -1.223 local terms energy: -207.237231 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -54.530 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: 205 Temperature: 1.150000 Total energy: -510.995119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.995119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.995119 (E_RNA) where: Base-Base interactions energy: -320.590 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.084 local terms energy: -190.321146 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -20.785 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -435.295231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.295231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.295231 (E_RNA) where: Base-Base interactions energy: -256.403 where: short stacking energy: -112.326 Base-Backbone interact. energy: -1.870 local terms energy: -177.022125 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -21.239 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -238.828749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.828749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.828749 (E_RNA) where: Base-Base interactions energy: -99.358 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.113 local terms energy: -139.357789 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -1.253 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -248.451601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.451601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.451601 (E_RNA) where: Base-Base interactions energy: -107.140 where: short stacking energy: -67.712 Base-Backbone interact. energy: -1.344 local terms energy: -139.967685 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: 2.146 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -208.185576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.185576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.185576 (E_RNA) where: Base-Base interactions energy: -72.891 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.983 local terms energy: -134.311788 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: 3.228 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -739.066336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.066336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.066336 (E_RNA) where: Base-Base interactions energy: -500.369 where: short stacking energy: -212.133 Base-Backbone interact. energy: -0.601 local terms energy: -238.096864 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -57.136 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: 206 Temperature: 0.950000 Total energy: -765.380161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.380161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.380161 (E_RNA) where: Base-Base interactions energy: -518.832 where: short stacking energy: -227.048 Base-Backbone interact. energy: -0.124 local terms energy: -246.424575 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -69.355 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: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -690.502030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.502030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.502030 (E_RNA) where: Base-Base interactions energy: -476.607 where: short stacking energy: -208.433 Base-Backbone interact. energy: -1.150 local terms energy: -212.744768 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -55.136 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: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -700.930829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.930829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.930829 (E_RNA) where: Base-Base interactions energy: -486.085 where: short stacking energy: -201.408 Base-Backbone interact. energy: -0.765 local terms energy: -214.080402 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -58.614 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -603.798945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.798945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798945 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -186.428 Base-Backbone interact. energy: -1.322 local terms energy: -196.640687 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -48.651 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -484.037687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.037687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.037687 (E_RNA) where: Base-Base interactions energy: -310.744 where: short stacking energy: -148.632 Base-Backbone interact. energy: -1.203 local terms energy: -172.091061 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -30.096 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -450.371084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.371084 (E_RNA) where: Base-Base interactions energy: -273.353 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.865 local terms energy: -176.153281 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -29.212 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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -250.253871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.253871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.253871 (E_RNA) where: Base-Base interactions energy: -111.750 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.437 local terms energy: -138.066867 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -4.510 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -220.065077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.065077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.065077 (E_RNA) where: Base-Base interactions energy: -91.060 where: short stacking energy: -68.463 Base-Backbone interact. energy: -0.952 local terms energy: -128.053344 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: 7.544 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -204.592841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.592841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.592841 (E_RNA) where: Base-Base interactions energy: -63.891 where: short stacking energy: -50.466 Base-Backbone interact. energy: -0.862 local terms energy: -139.839852 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: 0.142 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: 207 Temperature: 0.900000 Total energy: -740.583178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.583178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.583178 (E_RNA) where: Base-Base interactions energy: -512.446 where: short stacking energy: -219.735 Base-Backbone interact. energy: -1.206 local terms energy: -226.931323 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -59.730 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: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -751.137170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.137170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.137170 (E_RNA) where: Base-Base interactions energy: -504.525 where: short stacking energy: -214.957 Base-Backbone interact. energy: -2.268 local terms energy: -244.344034 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -66.651 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -704.599438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.599438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.599438 (E_RNA) where: Base-Base interactions energy: -484.369 where: short stacking energy: -214.817 Base-Backbone interact. energy: -0.683 local terms energy: -219.548039 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -33.874 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -679.990653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.990653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.990653 (E_RNA) where: Base-Base interactions energy: -455.794 where: short stacking energy: -202.543 Base-Backbone interact. energy: -1.507 local terms energy: -222.689341 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -59.132 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -596.002375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.002375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.002375 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.689 local terms energy: -207.452172 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -36.382 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: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -465.750868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.750868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.750868 (E_RNA) where: Base-Base interactions energy: -293.246 where: short stacking energy: -127.057 Base-Backbone interact. energy: -1.090 local terms energy: -171.415647 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -27.562 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: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -467.908056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.908056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.908056 (E_RNA) where: Base-Base interactions energy: -286.233 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.749 local terms energy: -180.926719 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -32.187 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: 207 Temperature: 1.250000 Total energy: -264.620924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.620924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.620924 (E_RNA) where: Base-Base interactions energy: -113.921 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.198 local terms energy: -150.501065 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -1.079 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -239.474157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.474157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.474157 (E_RNA) where: Base-Base interactions energy: -121.161 where: short stacking energy: -90.731 Base-Backbone interact. energy: -3.008 local terms energy: -115.305530 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -7.222 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -226.921367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.921367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.921367 (E_RNA) where: Base-Base interactions energy: -107.368 where: short stacking energy: -77.342 Base-Backbone interact. energy: -1.030 local terms energy: -118.522896 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: 2.990 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -765.013653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.013653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.013653 (E_RNA) where: Base-Base interactions energy: -522.207 where: short stacking energy: -220.475 Base-Backbone interact. energy: -0.464 local terms energy: -242.342483 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -71.578 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: 208 Temperature: 0.950000 Total energy: -733.093049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.093049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.093049 (E_RNA) where: Base-Base interactions energy: -512.321 where: short stacking energy: -218.932 Base-Backbone interact. energy: -1.513 local terms energy: -219.259621 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -719.051802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.051802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.051802 (E_RNA) where: Base-Base interactions energy: -484.319 where: short stacking energy: -201.381 Base-Backbone interact. energy: -0.467 local terms energy: -234.265401 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -65.173 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -687.067332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.067332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.067332 (E_RNA) where: Base-Base interactions energy: -463.120 where: short stacking energy: -213.503 Base-Backbone interact. energy: -0.587 local terms energy: -223.360492 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -52.573 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -617.174756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.174756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.174756 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -185.566 Base-Backbone interact. energy: -0.307 local terms energy: -182.005290 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -44.295 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -464.955039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.955039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.955039 (E_RNA) where: Base-Base interactions energy: -294.121 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.755 local terms energy: -170.078884 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -39.060 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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -483.711524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.711524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.711524 (E_RNA) where: Base-Base interactions energy: -321.621 where: short stacking energy: -144.405 Base-Backbone interact. energy: -0.789 local terms energy: -161.301467 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -35.103 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -262.068557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.068557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.068557 (E_RNA) where: Base-Base interactions energy: -123.208 where: short stacking energy: -90.950 Base-Backbone interact. energy: 0.207 local terms energy: -139.067636 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -0.222 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -218.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.541215 (E_RNA) where: Base-Base interactions energy: -96.728 where: short stacking energy: -63.374 Base-Backbone interact. energy: -1.158 local terms energy: -120.654639 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: 2.116 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -194.865718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865718 (E_RNA) where: Base-Base interactions energy: -75.736 where: short stacking energy: -64.984 Base-Backbone interact. energy: -1.422 local terms energy: -117.707696 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: 9.189 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -779.535980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.535980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.535980 (E_RNA) where: Base-Base interactions energy: -518.781 where: short stacking energy: -232.384 Base-Backbone interact. energy: -0.738 local terms energy: -260.016554 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -70.918 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -733.634390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.634390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.634390 (E_RNA) where: Base-Base interactions energy: -495.014 where: short stacking energy: -222.889 Base-Backbone interact. energy: -1.019 local terms energy: -237.601067 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -65.436 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -724.402594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.402594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.402594 (E_RNA) where: Base-Base interactions energy: -494.117 where: short stacking energy: -203.515 Base-Backbone interact. energy: -1.307 local terms energy: -228.978278 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -63.827 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -674.362129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.362129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.362129 (E_RNA) where: Base-Base interactions energy: -457.814 where: short stacking energy: -214.289 Base-Backbone interact. energy: -0.125 local terms energy: -216.423917 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -56.539 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -604.518393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518393 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -176.678 Base-Backbone interact. energy: -2.018 local terms energy: -200.835572 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -41.680 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -522.829800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.829800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829800 (E_RNA) where: Base-Base interactions energy: -342.839 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.227 local terms energy: -179.763739 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -36.363 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -455.764567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.764567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.764567 (E_RNA) where: Base-Base interactions energy: -293.749 where: short stacking energy: -123.933 Base-Backbone interact. energy: -2.644 local terms energy: -159.371250 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -20.362 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -228.869722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.869722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.869722 (E_RNA) where: Base-Base interactions energy: -93.186 where: short stacking energy: -74.527 Base-Backbone interact. energy: -1.137 local terms energy: -134.546530 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -23.478 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -217.563059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.563059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.563059 (E_RNA) where: Base-Base interactions energy: -92.284 where: short stacking energy: -83.368 Base-Backbone interact. energy: 1.428 local terms energy: -126.707359 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -2.042 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -204.383946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.383946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.383946 (E_RNA) where: Base-Base interactions energy: -66.514 where: short stacking energy: -62.807 Base-Backbone interact. energy: 0.090 local terms energy: -137.959551 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -3.163 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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -756.335848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.335848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.335848 (E_RNA) where: Base-Base interactions energy: -524.605 where: short stacking energy: -223.332 Base-Backbone interact. energy: -1.600 local terms energy: -230.131215 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -59.379 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -763.279025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.279025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.279025 (E_RNA) where: Base-Base interactions energy: -525.333 where: short stacking energy: -224.456 Base-Backbone interact. energy: -1.039 local terms energy: -236.906475 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -35.143 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -687.934240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.934240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.934240 (E_RNA) where: Base-Base interactions energy: -463.774 where: short stacking energy: -195.701 Base-Backbone interact. energy: -1.079 local terms energy: -223.080455 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -53.748 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -718.274227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.274227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.274227 (E_RNA) where: Base-Base interactions energy: -491.144 where: short stacking energy: -207.030 Base-Backbone interact. energy: -2.026 local terms energy: -225.104310 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -65.720 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -577.659114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659114 (E_RNA) where: Base-Base interactions energy: -362.447 where: short stacking energy: -166.342 Base-Backbone interact. energy: 0.270 local terms energy: -215.482592 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -43.799 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -520.977165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.977165 (E_RNA) where: Base-Base interactions energy: -316.003 where: short stacking energy: -149.802 Base-Backbone interact. energy: -1.505 local terms energy: -203.469832 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -41.749 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -415.005040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.005040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.005040 (E_RNA) where: Base-Base interactions energy: -254.877 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.353 local terms energy: -159.774880 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -27.055 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -221.097670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.097670 (E_RNA) where: Base-Base interactions energy: -92.459 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.604 local terms energy: -128.034005 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.407 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: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -220.932857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.932857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.932857 (E_RNA) where: Base-Base interactions energy: -77.569 where: short stacking energy: -72.733 Base-Backbone interact. energy: 5.132 local terms energy: -148.496061 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: 3.902 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -189.447447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.447447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.447447 (E_RNA) where: Base-Base interactions energy: -72.310 where: short stacking energy: -56.310 Base-Backbone interact. energy: 0.365 local terms energy: -117.502965 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -3.137 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -746.716430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.716430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.716430 (E_RNA) where: Base-Base interactions energy: -510.830 where: short stacking energy: -212.586 Base-Backbone interact. energy: -1.516 local terms energy: -234.370538 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -60.441 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -764.415909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.415909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.415909 (E_RNA) where: Base-Base interactions energy: -528.947 where: short stacking energy: -226.913 Base-Backbone interact. energy: -2.461 local terms energy: -233.007911 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -69.239 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -703.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.907772 (E_RNA) where: Base-Base interactions energy: -476.059 where: short stacking energy: -214.346 Base-Backbone interact. energy: 0.934 local terms energy: -228.782857 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -61.408 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -708.982707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.982707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.982707 (E_RNA) where: Base-Base interactions energy: -482.360 where: short stacking energy: -220.704 Base-Backbone interact. energy: -0.700 local terms energy: -225.922640 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -67.252 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: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -610.487133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.487133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.487133 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -182.789 Base-Backbone interact. energy: -0.375 local terms energy: -184.293593 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -42.857 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -493.939403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.939403 (E_RNA) where: Base-Base interactions energy: -323.815 where: short stacking energy: -149.275 Base-Backbone interact. energy: -1.110 local terms energy: -169.014663 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -29.567 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -368.100087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.100087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.100087 (E_RNA) where: Base-Base interactions energy: -202.312 where: short stacking energy: -116.482 Base-Backbone interact. energy: -0.524 local terms energy: -165.263789 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -10.241 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -246.395763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.395763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.395763 (E_RNA) where: Base-Base interactions energy: -110.720 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.348 local terms energy: -135.327632 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -3.329 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -215.754054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.754054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.754054 (E_RNA) where: Base-Base interactions energy: -84.365 where: short stacking energy: -64.536 Base-Backbone interact. energy: -1.831 local terms energy: -129.557989 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -25.479 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -220.103044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.103044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.103044 (E_RNA) where: Base-Base interactions energy: -93.638 where: short stacking energy: -60.228 Base-Backbone interact. energy: 0.070 local terms energy: -126.534951 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_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: 212 Temperature: 0.900000 Total energy: -802.285739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.285739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.285739 (E_RNA) where: Base-Base interactions energy: -541.523 where: short stacking energy: -230.591 Base-Backbone interact. energy: -1.671 local terms energy: -259.091753 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -72.986 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -738.653540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.653540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.653540 (E_RNA) where: Base-Base interactions energy: -490.982 where: short stacking energy: -220.804 Base-Backbone interact. energy: -3.522 local terms energy: -244.150069 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -64.180 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -708.044965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.044965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.044965 (E_RNA) where: Base-Base interactions energy: -470.151 where: short stacking energy: -214.394 Base-Backbone interact. energy: -1.104 local terms energy: -236.789606 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -63.405 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -687.016885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.016885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.016885 (E_RNA) where: Base-Base interactions energy: -475.567 where: short stacking energy: -204.333 Base-Backbone interact. energy: -0.501 local terms energy: -210.949582 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -56.490 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -620.217125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.217125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.217125 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -181.907 Base-Backbone interact. energy: -0.555 local terms energy: -198.827706 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -41.745 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: 212 Temperature: 1.150000 Total energy: -509.154949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.154949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.154949 (E_RNA) where: Base-Base interactions energy: -333.654 where: short stacking energy: -143.730 Base-Backbone interact. energy: -1.532 local terms energy: -173.968478 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -40.368 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -375.165943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.165943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.165943 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.285 local terms energy: -169.744348 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -16.894 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -234.550894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.550894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.550894 (E_RNA) where: Base-Base interactions energy: -100.612 where: short stacking energy: -86.328 Base-Backbone interact. energy: -1.120 local terms energy: -132.818697 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -18.471 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -214.581203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.581203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.581203 (E_RNA) where: Base-Base interactions energy: -87.681 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.750 local terms energy: -126.149750 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: 4.020 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -236.512808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.512808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.512808 (E_RNA) where: Base-Base interactions energy: -125.870 where: short stacking energy: -73.823 Base-Backbone interact. energy: 1.906 local terms energy: -112.549138 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: 2.945 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -778.092203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.092203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.092203 (E_RNA) where: Base-Base interactions energy: -533.227 where: short stacking energy: -239.933 Base-Backbone interact. energy: -1.793 local terms energy: -243.071656 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -64.646 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -739.689941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.689941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.689941 (E_RNA) where: Base-Base interactions energy: -517.795 where: short stacking energy: -238.015 Base-Backbone interact. energy: -1.046 local terms energy: -220.848151 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -60.805 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -699.979240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.979240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.979240 (E_RNA) where: Base-Base interactions energy: -467.816 where: short stacking energy: -200.771 Base-Backbone interact. energy: -0.366 local terms energy: -231.797085 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -60.993 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -677.956117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.956117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.956117 (E_RNA) where: Base-Base interactions energy: -447.479 where: short stacking energy: -191.511 Base-Backbone interact. energy: -2.618 local terms energy: -227.859010 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -53.841 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -652.352674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.352674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.352674 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -193.089 Base-Backbone interact. energy: -0.857 local terms energy: -210.687654 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -50.651 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: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -538.652493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.652493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652493 (E_RNA) where: Base-Base interactions energy: -347.944 where: short stacking energy: -151.926 Base-Backbone interact. energy: -2.104 local terms energy: -188.604383 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -35.512 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -340.841683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.841683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.841683 (E_RNA) where: Base-Base interactions energy: -194.857 where: short stacking energy: -89.747 Base-Backbone interact. energy: -0.926 local terms energy: -145.058514 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -6.114 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -233.467187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.467187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.467187 (E_RNA) where: Base-Base interactions energy: -88.173 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.798 local terms energy: -144.496379 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -15.982 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -235.310530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.310530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.310530 (E_RNA) where: Base-Base interactions energy: -92.296 where: short stacking energy: -71.207 Base-Backbone interact. energy: -1.531 local terms energy: -141.483773 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -6.852 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -201.987264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.987264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.987264 (E_RNA) where: Base-Base interactions energy: -71.163 where: short stacking energy: -54.261 Base-Backbone interact. energy: -1.033 local terms energy: -129.792011 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.772 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -760.345299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.345299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.345299 (E_RNA) where: Base-Base interactions energy: -515.980 where: short stacking energy: -229.234 Base-Backbone interact. energy: 0.381 local terms energy: -244.746070 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -66.200 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -734.483550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.483550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.483550 (E_RNA) where: Base-Base interactions energy: -510.221 where: short stacking energy: -217.047 Base-Backbone interact. energy: -2.691 local terms energy: -221.571138 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -57.020 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -668.750142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.750142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.750142 (E_RNA) where: Base-Base interactions energy: -457.362 where: short stacking energy: -180.893 Base-Backbone interact. energy: -1.794 local terms energy: -209.594431 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -53.526 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -679.023486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.023486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.023486 (E_RNA) where: Base-Base interactions energy: -457.968 where: short stacking energy: -189.235 Base-Backbone interact. energy: -0.166 local terms energy: -220.890123 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -61.382 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -633.978132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.978132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.978132 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -196.450 Base-Backbone interact. energy: -1.039 local terms energy: -213.375728 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -48.087 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -493.306867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.306867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.306867 (E_RNA) where: Base-Base interactions energy: -307.042 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.024 local terms energy: -186.241700 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -28.923 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -335.134216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134216 (E_RNA) where: Base-Base interactions energy: -177.698 where: short stacking energy: -95.006 Base-Backbone interact. energy: 3.005 local terms energy: -160.441442 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -3.911 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -225.074653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.074653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.074653 (E_RNA) where: Base-Base interactions energy: -72.504 where: short stacking energy: -65.359 Base-Backbone interact. energy: -0.975 local terms energy: -151.595770 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: 0.544 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -205.736890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.736890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.736890 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -62.763 Base-Backbone interact. energy: -0.720 local terms energy: -141.179232 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -8.089 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -203.822580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.822580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.822580 (E_RNA) where: Base-Base interactions energy: -69.585 where: short stacking energy: -62.980 Base-Backbone interact. energy: -0.784 local terms energy: -133.453614 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -1.410 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -766.011169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.011169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.011169 (E_RNA) where: Base-Base interactions energy: -527.578 where: short stacking energy: -236.550 Base-Backbone interact. energy: -0.742 local terms energy: -237.691048 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -66.020 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -741.010679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.010679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.010679 (E_RNA) where: Base-Base interactions energy: -503.873 where: short stacking energy: -229.978 Base-Backbone interact. energy: 1.175 local terms energy: -238.312797 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -65.312 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -684.009054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.009054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.009054 (E_RNA) where: Base-Base interactions energy: -460.774 where: short stacking energy: -215.713 Base-Backbone interact. energy: -1.892 local terms energy: -221.343090 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -61.686 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -672.182594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.182594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.182594 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -186.388 Base-Backbone interact. energy: 0.709 local terms energy: -231.330789 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -53.140 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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -664.357514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.357514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.357514 (E_RNA) where: Base-Base interactions energy: -459.392 where: short stacking energy: -203.917 Base-Backbone interact. energy: -3.662 local terms energy: -201.304016 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -55.286 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -503.890903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.890903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.890903 (E_RNA) where: Base-Base interactions energy: -324.025 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.542 local terms energy: -179.324386 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -36.604 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -359.080748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.080748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.080748 (E_RNA) where: Base-Base interactions energy: -186.301 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.639 local terms energy: -172.140531 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -22.469 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -234.918507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.918507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.918507 (E_RNA) where: Base-Base interactions energy: -92.856 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.979 local terms energy: -141.083709 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -7.664 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -209.036722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.036722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.036722 (E_RNA) where: Base-Base interactions energy: -70.187 where: short stacking energy: -54.448 Base-Backbone interact. energy: 1.375 local terms energy: -140.224914 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -20.908 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -201.638818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.638818 (E_RNA) where: Base-Base interactions energy: -83.232 where: short stacking energy: -56.585 Base-Backbone interact. energy: 3.502 local terms energy: -121.909441 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: 1.121 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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -779.063589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.063589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.063589 (E_RNA) where: Base-Base interactions energy: -528.215 where: short stacking energy: -222.009 Base-Backbone interact. energy: -0.885 local terms energy: -249.963364 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -36.035 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: 216 Temperature: 0.950000 Total energy: -728.578380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.578380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.578380 (E_RNA) where: Base-Base interactions energy: -498.092 where: short stacking energy: -215.914 Base-Backbone interact. energy: -3.310 local terms energy: -227.175758 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -59.057 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -697.566397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.566397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.566397 (E_RNA) where: Base-Base interactions energy: -459.425 where: short stacking energy: -211.599 Base-Backbone interact. energy: -2.864 local terms energy: -235.277444 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -62.985 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -674.594631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.594631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.594631 (E_RNA) where: Base-Base interactions energy: -470.652 where: short stacking energy: -196.408 Base-Backbone interact. energy: -1.839 local terms energy: -202.104189 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -58.401 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -652.488882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.488882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.488882 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -204.623 Base-Backbone interact. energy: -1.329 local terms energy: -206.314974 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -52.482 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -524.327560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.327560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327560 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -136.935 Base-Backbone interact. energy: -1.193 local terms energy: -169.164107 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -20.130 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -392.113429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.113429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.113429 (E_RNA) where: Base-Base interactions energy: -216.711 where: short stacking energy: -114.574 Base-Backbone interact. energy: 1.305 local terms energy: -176.707447 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -20.646 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -240.890178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.890178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.890178 (E_RNA) where: Base-Base interactions energy: -78.944 where: short stacking energy: -75.330 Base-Backbone interact. energy: -0.492 local terms energy: -161.454276 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -7.563 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -228.384637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.384637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.384637 (E_RNA) where: Base-Base interactions energy: -90.829 where: short stacking energy: -67.094 Base-Backbone interact. energy: -0.343 local terms energy: -137.212861 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -18.972 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -237.296900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.296900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.296900 (E_RNA) where: Base-Base interactions energy: -95.166 where: short stacking energy: -77.224 Base-Backbone interact. energy: 0.079 local terms energy: -142.209556 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -773.363745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.363745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.363745 (E_RNA) where: Base-Base interactions energy: -528.635 where: short stacking energy: -227.799 Base-Backbone interact. energy: -1.723 local terms energy: -243.005133 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -69.444 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -710.002901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.002901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.002901 (E_RNA) where: Base-Base interactions energy: -481.786 where: short stacking energy: -218.671 Base-Backbone interact. energy: -1.849 local terms energy: -226.367656 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -54.591 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -655.784434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.784434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.784434 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -210.485 Base-Backbone interact. energy: -0.103 local terms energy: -217.118993 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -51.618 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: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -675.581292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.581292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.581292 (E_RNA) where: Base-Base interactions energy: -464.189 where: short stacking energy: -203.467 Base-Backbone interact. energy: 0.258 local terms energy: -211.650764 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -60.898 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -666.648210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.648210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.648210 (E_RNA) where: Base-Base interactions energy: -464.104 where: short stacking energy: -202.966 Base-Backbone interact. energy: -2.374 local terms energy: -200.170234 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -49.895 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -496.076271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.076271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076271 (E_RNA) where: Base-Base interactions energy: -318.768 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.717 local terms energy: -176.591357 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_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: 217 Temperature: 1.200000 Total energy: -376.241243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.241243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.241243 (E_RNA) where: Base-Base interactions energy: -220.227 where: short stacking energy: -122.108 Base-Backbone interact. energy: 0.856 local terms energy: -156.870225 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -23.414 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -220.667893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.667893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.667893 (E_RNA) where: Base-Base interactions energy: -65.308 where: short stacking energy: -54.319 Base-Backbone interact. energy: -1.322 local terms energy: -154.038121 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -22.781 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: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -216.848236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.848236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.848236 (E_RNA) where: Base-Base interactions energy: -76.506 where: short stacking energy: -74.136 Base-Backbone interact. energy: 1.362 local terms energy: -141.704653 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -6.883 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -203.933627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.933627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.933627 (E_RNA) where: Base-Base interactions energy: -85.952 where: short stacking energy: -58.257 Base-Backbone interact. energy: -0.911 local terms energy: -117.070840 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: 3.102 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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -765.144386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.144386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.144386 (E_RNA) where: Base-Base interactions energy: -521.633 where: short stacking energy: -219.952 Base-Backbone interact. energy: -2.796 local terms energy: -240.714636 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -62.347 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: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -731.999969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.999969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.999969 (E_RNA) where: Base-Base interactions energy: -492.205 where: short stacking energy: -208.155 Base-Backbone interact. energy: -0.527 local terms energy: -239.268328 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -62.363 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: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -722.546466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.546466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.546466 (E_RNA) where: Base-Base interactions energy: -494.970 where: short stacking energy: -231.961 Base-Backbone interact. energy: 3.261 local terms energy: -230.837030 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -69.285 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -634.944447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.944447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.944447 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -204.615 Base-Backbone interact. energy: -1.828 local terms energy: -211.340343 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -50.964 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -659.783801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.783801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.783801 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -201.418 Base-Backbone interact. energy: 0.173 local terms energy: -219.293994 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -54.894 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -488.402525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.402525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.402525 (E_RNA) where: Base-Base interactions energy: -303.838 where: short stacking energy: -142.932 Base-Backbone interact. energy: -1.080 local terms energy: -183.484792 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -35.818 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: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -368.651508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.651508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.651508 (E_RNA) where: Base-Base interactions energy: -201.010 where: short stacking energy: -103.524 Base-Backbone interact. energy: -3.075 local terms energy: -164.567068 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -16.873 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -243.542939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.542939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.542939 (E_RNA) where: Base-Base interactions energy: -126.861 where: short stacking energy: -110.425 Base-Backbone interact. energy: 3.183 local terms energy: -119.864995 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -11.333 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -202.495957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.495957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.495957 (E_RNA) where: Base-Base interactions energy: -57.813 where: short stacking energy: -54.865 Base-Backbone interact. energy: 1.924 local terms energy: -146.606677 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -3.952 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -198.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717767 (E_RNA) where: Base-Base interactions energy: -75.963 where: short stacking energy: -67.472 Base-Backbone interact. energy: -0.025 local terms energy: -122.729635 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: 12.445 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -761.602771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.602771 (E_RNA) where: Base-Base interactions energy: -505.897 where: short stacking energy: -236.510 Base-Backbone interact. energy: -0.566 local terms energy: -255.139974 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -67.853 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -739.767199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.767199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.767199 (E_RNA) where: Base-Base interactions energy: -501.070 where: short stacking energy: -224.471 Base-Backbone interact. energy: -2.765 local terms energy: -235.931995 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -62.745 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -708.454407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.454407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.454407 (E_RNA) where: Base-Base interactions energy: -487.953 where: short stacking energy: -213.768 Base-Backbone interact. energy: 0.398 local terms energy: -220.899177 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -23.408 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -678.370027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.370027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.370027 (E_RNA) where: Base-Base interactions energy: -463.350 where: short stacking energy: -200.830 Base-Backbone interact. energy: 0.118 local terms energy: -215.137736 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -51.079 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -633.897638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.897638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.897638 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -182.672 Base-Backbone interact. energy: -0.627 local terms energy: -220.707173 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -48.251 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -509.881047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.881047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.881047 (E_RNA) where: Base-Base interactions energy: -323.567 where: short stacking energy: -147.418 Base-Backbone interact. energy: 3.793 local terms energy: -190.107263 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -33.996 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: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -336.589833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.589833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.589833 (E_RNA) where: Base-Base interactions energy: -177.441 where: short stacking energy: -101.574 Base-Backbone interact. energy: 0.681 local terms energy: -159.829270 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -13.511 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -240.033072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.033072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.033072 (E_RNA) where: Base-Base interactions energy: -99.412 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.197 local terms energy: -140.424212 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -6.890 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -213.313036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.313036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.313036 (E_RNA) where: Base-Base interactions energy: -70.422 where: short stacking energy: -60.027 Base-Backbone interact. energy: -1.162 local terms energy: -141.728240 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: 4.061 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -194.445368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.445368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.445368 (E_RNA) where: Base-Base interactions energy: -73.569 where: short stacking energy: -61.719 Base-Backbone interact. energy: -0.368 local terms energy: -120.508424 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -4.058 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -765.138789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.138789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.138789 (E_RNA) where: Base-Base interactions energy: -521.316 where: short stacking energy: -228.143 Base-Backbone interact. energy: -4.702 local terms energy: -239.120933 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -66.513 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -757.340128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.340128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.340128 (E_RNA) where: Base-Base interactions energy: -502.728 where: short stacking energy: -236.563 Base-Backbone interact. energy: 0.302 local terms energy: -254.913467 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -74.842 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: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -712.661606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.661606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.661606 (E_RNA) where: Base-Base interactions energy: -488.657 where: short stacking energy: -189.436 Base-Backbone interact. energy: -2.371 local terms energy: -221.633217 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -55.518 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -627.656411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.656411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.656411 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -179.240 Base-Backbone interact. energy: 2.877 local terms energy: -198.575420 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -25.377 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: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -621.735434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.735434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.735434 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -178.534 Base-Backbone interact. energy: -0.980 local terms energy: -195.832193 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -41.524 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -460.632234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.632234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.632234 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.194 local terms energy: -174.879943 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -28.414 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -354.903913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.903913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.903913 (E_RNA) where: Base-Base interactions energy: -212.611 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.433 local terms energy: -141.860591 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.938 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -277.533168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.533168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.533168 (E_RNA) where: Base-Base interactions energy: -131.123 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.498 local terms energy: -145.911667 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -11.876 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: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -199.689899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.689899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.689899 (E_RNA) where: Base-Base interactions energy: -72.283 where: short stacking energy: -52.152 Base-Backbone interact. energy: -1.065 local terms energy: -126.341483 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: 2.972 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -208.757247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.757247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.757247 (E_RNA) where: Base-Base interactions energy: -85.198 where: short stacking energy: -57.602 Base-Backbone interact. energy: -1.908 local terms energy: -121.651923 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: 5.643 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -757.420055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.420055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.420055 (E_RNA) where: Base-Base interactions energy: -528.432 where: short stacking energy: -225.795 Base-Backbone interact. energy: -1.221 local terms energy: -227.767217 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -777.502613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.502613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.502613 (E_RNA) where: Base-Base interactions energy: -527.156 where: short stacking energy: -237.578 Base-Backbone interact. energy: -0.340 local terms energy: -250.007554 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -70.574 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -732.513898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.513898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.513898 (E_RNA) where: Base-Base interactions energy: -488.787 where: short stacking energy: -195.642 Base-Backbone interact. energy: -1.469 local terms energy: -242.257030 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -61.855 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -632.110022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.110022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.110022 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -186.661 Base-Backbone interact. energy: 0.252 local terms energy: -215.751506 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -44.354 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -613.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.005815 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -195.849 Base-Backbone interact. energy: -3.167 local terms energy: -191.635675 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -46.951 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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -507.376559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.376559 (E_RNA) where: Base-Base interactions energy: -314.743 where: short stacking energy: -149.876 Base-Backbone interact. energy: -1.694 local terms energy: -190.938736 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -39.217 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -387.733907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.733907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.733907 (E_RNA) where: Base-Base interactions energy: -211.892 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.504 local terms energy: -175.337303 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -25.969 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -255.339933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.339933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.339933 (E_RNA) where: Base-Base interactions energy: -123.762 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.013 local terms energy: -131.564794 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -21.595 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -221.824057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.824057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.824057 (E_RNA) where: Base-Base interactions energy: -91.797 where: short stacking energy: -61.488 Base-Backbone interact. energy: 1.703 local terms energy: -131.730323 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: 3.520 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -222.114930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.114930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.114930 (E_RNA) where: Base-Base interactions energy: -77.490 where: short stacking energy: -67.333 Base-Backbone interact. energy: 1.537 local terms energy: -146.161921 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -4.385 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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -779.309675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.309675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.309675 (E_RNA) where: Base-Base interactions energy: -531.996 where: short stacking energy: -234.547 Base-Backbone interact. energy: -0.823 local terms energy: -246.490220 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -70.620 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: 222 Temperature: 0.950000 Total energy: -740.844054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.844054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.844054 (E_RNA) where: Base-Base interactions energy: -507.141 where: short stacking energy: -217.826 Base-Backbone interact. energy: -3.894 local terms energy: -229.809343 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -67.052 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -707.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.810730 (E_RNA) where: Base-Base interactions energy: -501.835 where: short stacking energy: -213.818 Base-Backbone interact. energy: -1.145 local terms energy: -204.830997 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -60.895 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -619.251145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.251145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.251145 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -185.714 Base-Backbone interact. energy: -0.972 local terms energy: -203.547050 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.570 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -588.212134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212134 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -177.448 Base-Backbone interact. energy: -2.353 local terms energy: -208.092327 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -37.196 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -507.352524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.352524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.352524 (E_RNA) where: Base-Base interactions energy: -316.598 where: short stacking energy: -149.704 Base-Backbone interact. energy: -1.808 local terms energy: -188.946966 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -39.351 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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -370.292407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.292407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.292407 (E_RNA) where: Base-Base interactions energy: -216.934 where: short stacking energy: -132.371 Base-Backbone interact. energy: 5.730 local terms energy: -159.088103 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -20.082 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -270.514454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.514454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.514454 (E_RNA) where: Base-Base interactions energy: -124.336 where: short stacking energy: -80.555 Base-Backbone interact. energy: 0.826 local terms energy: -147.004646 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -5.672 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -212.012125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.012125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.012125 (E_RNA) where: Base-Base interactions energy: -60.570 where: short stacking energy: -59.846 Base-Backbone interact. energy: 0.014 local terms energy: -151.455507 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -5.533 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -204.554050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.554050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.554050 (E_RNA) where: Base-Base interactions energy: -78.727 where: short stacking energy: -65.783 Base-Backbone interact. energy: 1.899 local terms energy: -127.725941 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: 3.273 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -789.227955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.227955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.227955 (E_RNA) where: Base-Base interactions energy: -537.305 where: short stacking energy: -234.173 Base-Backbone interact. energy: -0.774 local terms energy: -251.148620 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -35.785 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: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -750.132862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.132862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.132862 (E_RNA) where: Base-Base interactions energy: -513.870 where: short stacking energy: -221.637 Base-Backbone interact. energy: -0.575 local terms energy: -235.688039 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -32.068 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -700.257616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.257616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.257616 (E_RNA) where: Base-Base interactions energy: -471.418 where: short stacking energy: -200.005 Base-Backbone interact. energy: -0.926 local terms energy: -227.914173 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -58.555 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -621.497549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.497549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.497549 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -152.191 Base-Backbone interact. energy: 2.035 local terms energy: -213.713432 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -42.247 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -628.000184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.000184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.000184 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -193.452 Base-Backbone interact. energy: 0.176 local terms energy: -200.088828 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -47.868 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -472.263282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.263282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.263282 (E_RNA) where: Base-Base interactions energy: -313.753 where: short stacking energy: -132.443 Base-Backbone interact. energy: 2.724 local terms energy: -161.234392 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -24.661 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: 223 Temperature: 1.200000 Total energy: -397.616395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.616395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.616395 (E_RNA) where: Base-Base interactions energy: -238.268 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.121 local terms energy: -159.227066 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -26.914 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: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -275.222004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.222004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.222004 (E_RNA) where: Base-Base interactions energy: -139.679 where: short stacking energy: -79.137 Base-Backbone interact. energy: 3.908 local terms energy: -139.451167 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -4.257 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -253.779858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.779858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.779858 (E_RNA) where: Base-Base interactions energy: -140.147 where: short stacking energy: -62.097 Base-Backbone interact. energy: 2.211 local terms energy: -115.843926 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: 11.828 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -190.779348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.779348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.779348 (E_RNA) where: Base-Base interactions energy: -71.183 where: short stacking energy: -57.255 Base-Backbone interact. energy: -0.540 local terms energy: -119.056106 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -0.411 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -785.737640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.737640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.737640 (E_RNA) where: Base-Base interactions energy: -538.473 where: short stacking energy: -231.460 Base-Backbone interact. energy: -1.772 local terms energy: -245.492831 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -70.902 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -731.668017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.668017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.668017 (E_RNA) where: Base-Base interactions energy: -510.001 where: short stacking energy: -211.144 Base-Backbone interact. energy: -1.496 local terms energy: -220.170473 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -56.492 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -709.133710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.133710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.133710 (E_RNA) where: Base-Base interactions energy: -476.495 where: short stacking energy: -217.395 Base-Backbone interact. energy: -1.019 local terms energy: -231.619608 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -61.834 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -619.476764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.476764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.476764 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.828 local terms energy: -196.820840 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -43.438 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -650.078824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.078824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.078824 (E_RNA) where: Base-Base interactions energy: -443.350 where: short stacking energy: -200.250 Base-Backbone interact. energy: -0.195 local terms energy: -206.533581 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -53.446 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -476.892950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.892950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892950 (E_RNA) where: Base-Base interactions energy: -312.612 where: short stacking energy: -149.243 Base-Backbone interact. energy: -1.808 local terms energy: -162.473859 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -28.621 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -379.705296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.705296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.705296 (E_RNA) where: Base-Base interactions energy: -226.997 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.977 local terms energy: -151.730988 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -12.746 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -239.128056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.128056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.128056 (E_RNA) where: Base-Base interactions energy: -101.692 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.672 local terms energy: -136.764337 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -0.875 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -252.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.241981 (E_RNA) where: Base-Base interactions energy: -122.046 where: short stacking energy: -55.958 Base-Backbone interact. energy: -1.649 local terms energy: -128.546661 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: 11.775 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -206.132364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.132364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.132364 (E_RNA) where: Base-Base interactions energy: -82.150 where: short stacking energy: -66.814 Base-Backbone interact. energy: 0.627 local terms energy: -124.609618 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -1.909 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -795.946797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.946797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.946797 (E_RNA) where: Base-Base interactions energy: -543.240 where: short stacking energy: -244.832 Base-Backbone interact. energy: -0.420 local terms energy: -252.287188 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -74.927 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -720.992043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.992043 (E_RNA) where: Base-Base interactions energy: -499.434 where: short stacking energy: -210.578 Base-Backbone interact. energy: -1.139 local terms energy: -220.419959 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -61.024 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: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -719.316966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.316966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.316966 (E_RNA) where: Base-Base interactions energy: -496.604 where: short stacking energy: -202.438 Base-Backbone interact. energy: -1.824 local terms energy: -220.889527 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -53.557 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -668.086532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.086532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.086532 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -204.829 Base-Backbone interact. energy: -0.451 local terms energy: -232.657800 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -65.918 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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -628.689656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.689656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.689656 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -192.840 Base-Backbone interact. energy: -0.605 local terms energy: -212.366482 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -45.736 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: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -501.295750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295750 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -140.380 Base-Backbone interact. energy: 0.326 local terms energy: -186.777550 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -42.050 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -355.924710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.924710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.924710 (E_RNA) where: Base-Base interactions energy: -188.095 where: short stacking energy: -107.143 Base-Backbone interact. energy: -2.075 local terms energy: -165.754459 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -12.816 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -245.231231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.231231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.231231 (E_RNA) where: Base-Base interactions energy: -88.339 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.095 local terms energy: -156.796842 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -14.706 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -299.478494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.478494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.478494 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.551 local terms energy: -136.548425 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -12.567 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -210.932048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.932048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.932048 (E_RNA) where: Base-Base interactions energy: -85.862 where: short stacking energy: -63.478 Base-Backbone interact. energy: 0.741 local terms energy: -125.811673 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: 2.473 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: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -779.431302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.431302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.431302 (E_RNA) where: Base-Base interactions energy: -537.613 where: short stacking energy: -233.628 Base-Backbone interact. energy: 1.583 local terms energy: -243.401329 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -68.154 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: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -747.753769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.753769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.753769 (E_RNA) where: Base-Base interactions energy: -510.888 where: short stacking energy: -213.936 Base-Backbone interact. energy: -1.729 local terms energy: -235.136916 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -64.317 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -700.292863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.292863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.292863 (E_RNA) where: Base-Base interactions energy: -471.152 where: short stacking energy: -212.637 Base-Backbone interact. energy: -2.655 local terms energy: -226.485433 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -62.067 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: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -646.086133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.086133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.086133 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -207.774 Base-Backbone interact. energy: -0.293 local terms energy: -212.042622 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -50.728 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -632.664940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.664940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.664940 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -200.117 Base-Backbone interact. energy: -0.024 local terms energy: -206.306176 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -54.066 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -495.389242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.389242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.389242 (E_RNA) where: Base-Base interactions energy: -309.759 where: short stacking energy: -136.972 Base-Backbone interact. energy: -1.273 local terms energy: -184.356924 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -28.955 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -371.705489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.705489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.705489 (E_RNA) where: Base-Base interactions energy: -196.453 where: short stacking energy: -109.935 Base-Backbone interact. energy: -0.711 local terms energy: -174.541293 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -18.118 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -257.443903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.443903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.443903 (E_RNA) where: Base-Base interactions energy: -125.770 where: short stacking energy: -72.413 Base-Backbone interact. energy: -1.531 local terms energy: -130.142332 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: 0.097 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -263.126524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.126524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.126524 (E_RNA) where: Base-Base interactions energy: -111.444 where: short stacking energy: -79.066 Base-Backbone interact. energy: 0.679 local terms energy: -152.361710 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -0.592 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: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -214.412262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.412262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.412262 (E_RNA) where: Base-Base interactions energy: -76.306 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.662 local terms energy: -137.444129 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -6.285 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -777.708897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.708897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.708897 (E_RNA) where: Base-Base interactions energy: -528.326 where: short stacking energy: -234.277 Base-Backbone interact. energy: -1.073 local terms energy: -248.310125 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -71.831 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -749.173552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.173552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.173552 (E_RNA) where: Base-Base interactions energy: -516.164 where: short stacking energy: -231.294 Base-Backbone interact. energy: -1.907 local terms energy: -231.102821 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -35.733 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -695.245567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.245567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.245567 (E_RNA) where: Base-Base interactions energy: -474.696 where: short stacking energy: -215.713 Base-Backbone interact. energy: -2.982 local terms energy: -217.567354 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -59.795 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -648.370839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.370839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.370839 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -203.304 Base-Backbone interact. energy: -0.518 local terms energy: -209.389894 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -56.114 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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -611.879811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.879811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.879811 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -169.018 Base-Backbone interact. energy: -1.342 local terms energy: -200.991420 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -48.482 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -535.979101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.979101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.979101 (E_RNA) where: Base-Base interactions energy: -342.844 where: short stacking energy: -159.832 Base-Backbone interact. energy: -1.605 local terms energy: -191.530261 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_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: 227 Temperature: 1.200000 Total energy: -355.072876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.072876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.072876 (E_RNA) where: Base-Base interactions energy: -202.352 where: short stacking energy: -115.032 Base-Backbone interact. energy: 0.836 local terms energy: -153.557077 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -18.299 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -301.377726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.377726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.377726 (E_RNA) where: Base-Base interactions energy: -169.772 where: short stacking energy: -80.335 Base-Backbone interact. energy: -1.227 local terms energy: -130.378877 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -9.441 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -236.240016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.240016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240016 (E_RNA) where: Base-Base interactions energy: -118.070 where: short stacking energy: -73.174 Base-Backbone interact. energy: 1.512 local terms energy: -119.681728 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -13.668 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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -206.351454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.351454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.351454 (E_RNA) where: Base-Base interactions energy: -74.063 where: short stacking energy: -60.977 Base-Backbone interact. energy: 1.513 local terms energy: -133.801984 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -3.518 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: 228 Temperature: 0.900000 Total energy: -773.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.951020 (E_RNA) where: Base-Base interactions energy: -535.030 where: short stacking energy: -232.091 Base-Backbone interact. energy: -2.241 local terms energy: -236.679285 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -70.351 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -736.309587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.309587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.309587 (E_RNA) where: Base-Base interactions energy: -504.413 where: short stacking energy: -221.849 Base-Backbone interact. energy: -2.274 local terms energy: -229.623182 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -60.595 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -671.900721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.900721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.900721 (E_RNA) where: Base-Base interactions energy: -452.645 where: short stacking energy: -210.770 Base-Backbone interact. energy: -0.992 local terms energy: -218.263702 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -53.468 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -682.325774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.325774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.325774 (E_RNA) where: Base-Base interactions energy: -469.669 where: short stacking energy: -212.766 Base-Backbone interact. energy: -1.360 local terms energy: -211.296061 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -54.269 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -648.583746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.583746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.583746 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -186.779 Base-Backbone interact. energy: 2.472 local terms energy: -213.050584 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.872 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -540.786034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.786034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.786034 (E_RNA) where: Base-Base interactions energy: -343.729 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.084 local terms energy: -196.973190 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -44.053 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -345.678566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.678566 (E_RNA) where: Base-Base interactions energy: -186.300 where: short stacking energy: -96.887 Base-Backbone interact. energy: 2.119 local terms energy: -161.498267 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -21.050 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -327.386808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.386808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.386808 (E_RNA) where: Base-Base interactions energy: -173.785 where: short stacking energy: -88.846 Base-Backbone interact. energy: -0.731 local terms energy: -152.870736 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -11.394 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -257.235971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.235971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.235971 (E_RNA) where: Base-Base interactions energy: -133.439 where: short stacking energy: -61.187 Base-Backbone interact. energy: 1.968 local terms energy: -125.764902 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -1.568 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -182.568810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.568810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.568810 (E_RNA) where: Base-Base interactions energy: -52.007 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.878 local terms energy: -129.683861 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: 7.526 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -780.066677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.066677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.066677 (E_RNA) where: Base-Base interactions energy: -528.912 where: short stacking energy: -230.533 Base-Backbone interact. energy: -1.275 local terms energy: -249.879589 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -68.145 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -692.767858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.767858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.767858 (E_RNA) where: Base-Base interactions energy: -462.787 where: short stacking energy: -195.190 Base-Backbone interact. energy: -1.546 local terms energy: -228.434861 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -46.513 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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -719.833341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.833341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.833341 (E_RNA) where: Base-Base interactions energy: -495.404 where: short stacking energy: -210.433 Base-Backbone interact. energy: -1.059 local terms energy: -223.370422 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -60.253 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -685.341921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.341921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.341921 (E_RNA) where: Base-Base interactions energy: -463.384 where: short stacking energy: -218.336 Base-Backbone interact. energy: 0.023 local terms energy: -221.981262 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -56.788 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -606.977916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.977916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.977916 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -164.611 Base-Backbone interact. energy: -1.227 local terms energy: -204.968044 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -46.141 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: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -546.455647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.455647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.455647 (E_RNA) where: Base-Base interactions energy: -340.275 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.183 local terms energy: -205.998013 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -37.390 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -353.233471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.233471 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.153 local terms energy: -169.346389 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -20.633 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -322.370704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.370704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.370704 (E_RNA) where: Base-Base interactions energy: -171.537 where: short stacking energy: -90.263 Base-Backbone interact. energy: 1.360 local terms energy: -152.193095 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -17.142 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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -261.073734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.073734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.073734 (E_RNA) where: Base-Base interactions energy: -133.464 where: short stacking energy: -76.533 Base-Backbone interact. energy: -2.153 local terms energy: -125.457169 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -15.758 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: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -187.353155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.353155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.353155 (E_RNA) where: Base-Base interactions energy: -63.123 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.580 local terms energy: -123.650667 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: 1.303 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -761.043205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.043205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.043205 (E_RNA) where: Base-Base interactions energy: -510.930 where: short stacking energy: -221.183 Base-Backbone interact. energy: -0.081 local terms energy: -250.032249 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -35.914 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -683.474478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.474478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.474478 (E_RNA) where: Base-Base interactions energy: -464.323 where: short stacking energy: -205.533 Base-Backbone interact. energy: -0.476 local terms energy: -218.674905 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -51.102 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -710.895354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.895354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.895354 (E_RNA) where: Base-Base interactions energy: -489.762 where: short stacking energy: -200.556 Base-Backbone interact. energy: -2.230 local terms energy: -218.903953 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -56.762 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -667.511724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.511724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.511724 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -204.714 Base-Backbone interact. energy: -0.993 local terms energy: -218.312549 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -57.608 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -616.701726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.701726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.701726 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.611 local terms energy: -217.613196 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -45.552 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: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -555.977039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.977039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977039 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -157.342 Base-Backbone interact. energy: -1.649 local terms energy: -201.170432 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -40.884 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: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -365.161830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.161830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.161830 (E_RNA) where: Base-Base interactions energy: -204.874 where: short stacking energy: -116.428 Base-Backbone interact. energy: -1.042 local terms energy: -159.246275 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -19.502 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -313.529001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.529001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.529001 (E_RNA) where: Base-Base interactions energy: -161.442 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.495 local terms energy: -151.592505 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -10.153 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -287.960385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.960385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.960385 (E_RNA) where: Base-Base interactions energy: -145.325 where: short stacking energy: -72.765 Base-Backbone interact. energy: 2.835 local terms energy: -145.470571 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -8.236 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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -190.546253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.546253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.546253 (E_RNA) where: Base-Base interactions energy: -59.350 where: short stacking energy: -34.836 Base-Backbone interact. energy: -0.003 local terms energy: -131.192725 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: 7.067 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -776.707132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.707132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.707132 (E_RNA) where: Base-Base interactions energy: -519.389 where: short stacking energy: -227.935 Base-Backbone interact. energy: -1.347 local terms energy: -255.971001 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -68.228 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -696.438890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.438890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.438890 (E_RNA) where: Base-Base interactions energy: -465.271 where: short stacking energy: -212.172 Base-Backbone interact. energy: -1.030 local terms energy: -230.138084 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -58.926 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -694.626037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.626037 (E_RNA) where: Base-Base interactions energy: -487.090 where: short stacking energy: -199.797 Base-Backbone interact. energy: -0.862 local terms energy: -206.674249 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -57.539 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -645.246420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.246420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.246420 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -204.699 Base-Backbone interact. energy: -1.025 local terms energy: -212.869276 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -53.405 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: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -616.062055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.062055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.062055 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -177.974 Base-Backbone interact. energy: -1.034 local terms energy: -218.625231 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -47.857 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -512.441927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.441927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.441927 (E_RNA) where: Base-Base interactions energy: -334.011 where: short stacking energy: -129.756 Base-Backbone interact. energy: -2.330 local terms energy: -176.100708 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -30.267 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: 231 Temperature: 1.200000 Total energy: -385.845900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.845900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.845900 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -121.229 Base-Backbone interact. energy: 0.056 local terms energy: -166.258607 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -25.541 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: 231 Temperature: 1.250000 Total energy: -332.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.578493 (E_RNA) where: Base-Base interactions energy: -177.890 where: short stacking energy: -103.563 Base-Backbone interact. energy: 1.807 local terms energy: -156.496048 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -15.787 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -276.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.101522 (E_RNA) where: Base-Base interactions energy: -138.198 where: short stacking energy: -81.860 Base-Backbone interact. energy: 1.781 local terms energy: -139.685319 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -5.607 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: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -213.829601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.829601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.829601 (E_RNA) where: Base-Base interactions energy: -87.904 where: short stacking energy: -63.367 Base-Backbone interact. energy: 3.114 local terms energy: -129.039533 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: 6.566 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -782.318329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.318329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.318329 (E_RNA) where: Base-Base interactions energy: -535.262 where: short stacking energy: -232.462 Base-Backbone interact. energy: -0.319 local terms energy: -246.738004 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -67.796 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -699.728449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.728449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.728449 (E_RNA) where: Base-Base interactions energy: -468.659 where: short stacking energy: -212.071 Base-Backbone interact. energy: 0.458 local terms energy: -231.528136 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -60.867 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: 232 Temperature: 1.000000 Total energy: -710.065152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.065152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.065152 (E_RNA) where: Base-Base interactions energy: -485.715 where: short stacking energy: -206.942 Base-Backbone interact. energy: -1.454 local terms energy: -222.895789 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -57.226 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -641.415677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.415677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.415677 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -187.985 Base-Backbone interact. energy: -0.462 local terms energy: -195.815026 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -43.938 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -607.128749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.128749 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -173.870 Base-Backbone interact. energy: -2.323 local terms energy: -207.560879 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -45.654 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -510.815006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.815006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.815006 (E_RNA) where: Base-Base interactions energy: -311.248 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.538 local terms energy: -199.028112 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -41.847 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -368.827175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.827175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.827175 (E_RNA) where: Base-Base interactions energy: -194.817 where: short stacking energy: -110.915 Base-Backbone interact. energy: -1.580 local terms energy: -172.430934 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -22.377 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -337.654046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.654046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654046 (E_RNA) where: Base-Base interactions energy: -191.092 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.089 local terms energy: -146.473412 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -10.888 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: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -232.473809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.473809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.473809 (E_RNA) where: Base-Base interactions energy: -84.569 where: short stacking energy: -64.100 Base-Backbone interact. energy: -0.274 local terms energy: -147.630399 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -8.522 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: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -201.037535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.037535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.037535 (E_RNA) where: Base-Base interactions energy: -66.308 where: short stacking energy: -54.197 Base-Backbone interact. energy: -1.210 local terms energy: -133.520076 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: 3.961 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -785.495243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.495243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.495243 (E_RNA) where: Base-Base interactions energy: -541.891 where: short stacking energy: -233.884 Base-Backbone interact. energy: -2.001 local terms energy: -241.603598 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -70.377 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: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -734.268158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.268158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.268158 (E_RNA) where: Base-Base interactions energy: -494.671 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.451 local terms energy: -239.145961 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -59.794 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -696.142926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.142926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.142926 (E_RNA) where: Base-Base interactions energy: -474.048 where: short stacking energy: -213.499 Base-Backbone interact. energy: -0.912 local terms energy: -221.182229 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -63.569 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -615.511957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.511957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.511957 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -180.509 Base-Backbone interact. energy: -1.434 local terms energy: -208.924184 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -47.819 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -622.394671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.394671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.394671 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -190.503 Base-Backbone interact. energy: -1.483 local terms energy: -205.149489 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -43.077 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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -468.013712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.013712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.013712 (E_RNA) where: Base-Base interactions energy: -298.192 where: short stacking energy: -140.173 Base-Backbone interact. energy: -1.077 local terms energy: -168.744484 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -28.034 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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -345.866961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.866961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.866961 (E_RNA) where: Base-Base interactions energy: -189.643 where: short stacking energy: -116.942 Base-Backbone interact. energy: -1.045 local terms energy: -155.179640 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -17.577 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -364.307644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.307644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.307644 (E_RNA) where: Base-Base interactions energy: -196.736 where: short stacking energy: -102.934 Base-Backbone interact. energy: -2.890 local terms energy: -164.682021 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -24.421 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -220.187551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.187551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.187551 (E_RNA) where: Base-Base interactions energy: -74.476 where: short stacking energy: -63.006 Base-Backbone interact. energy: 2.124 local terms energy: -147.836312 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -0.928 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -194.600925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.600925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.600925 (E_RNA) where: Base-Base interactions energy: -64.897 where: short stacking energy: -51.517 Base-Backbone interact. energy: -1.527 local terms energy: -128.177250 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -4.076 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -799.510773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.510773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.510773 (E_RNA) where: Base-Base interactions energy: -540.392 where: short stacking energy: -251.315 Base-Backbone interact. energy: -0.547 local terms energy: -258.572023 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -74.977 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -735.608617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.608617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.608617 (E_RNA) where: Base-Base interactions energy: -500.188 where: short stacking energy: -207.277 Base-Backbone interact. energy: -0.882 local terms energy: -234.539157 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -62.523 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: 234 Temperature: 1.000000 Total energy: -684.952527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.952527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.952527 (E_RNA) where: Base-Base interactions energy: -461.738 where: short stacking energy: -202.051 Base-Backbone interact. energy: -1.453 local terms energy: -221.762315 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -60.398 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -642.139365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.139365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.139365 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -184.153 Base-Backbone interact. energy: -1.643 local terms energy: -212.019577 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -45.705 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -603.930520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.930520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930520 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.841 local terms energy: -206.584168 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -43.384 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: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -485.686054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.686054 (E_RNA) where: Base-Base interactions energy: -306.968 where: short stacking energy: -148.033 Base-Backbone interact. energy: -1.292 local terms energy: -177.425959 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -26.439 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -364.103343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.103343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.103343 (E_RNA) where: Base-Base interactions energy: -212.657 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.060 local terms energy: -151.386810 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -20.407 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -346.761497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.761497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.761497 (E_RNA) where: Base-Base interactions energy: -195.204 where: short stacking energy: -100.288 Base-Backbone interact. energy: -1.765 local terms energy: -149.791796 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -10.888 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -246.701785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.701785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.701785 (E_RNA) where: Base-Base interactions energy: -103.974 where: short stacking energy: -66.798 Base-Backbone interact. energy: -0.365 local terms energy: -142.362897 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -7.593 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: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -208.747782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.747782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.747782 (E_RNA) where: Base-Base interactions energy: -63.800 where: short stacking energy: -50.191 Base-Backbone interact. energy: -1.129 local terms energy: -143.818332 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: 10.703 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: 235 Temperature: 0.900000 Total energy: -771.247349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.247349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.247349 (E_RNA) where: Base-Base interactions energy: -521.894 where: short stacking energy: -229.073 Base-Backbone interact. energy: -1.504 local terms energy: -247.848538 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -71.812 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: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -732.740342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.740342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.740342 (E_RNA) where: Base-Base interactions energy: -516.325 where: short stacking energy: -203.900 Base-Backbone interact. energy: -0.066 local terms energy: -216.349064 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -56.082 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -675.048354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.048354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.048354 (E_RNA) where: Base-Base interactions energy: -467.486 where: short stacking energy: -190.251 Base-Backbone interact. energy: -1.495 local terms energy: -206.067777 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -55.814 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -630.545923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.545923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.545923 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -186.936 Base-Backbone interact. energy: -1.617 local terms energy: -211.574370 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -51.274 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -618.915547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.915547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.915547 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -183.573 Base-Backbone interact. energy: -2.238 local terms energy: -207.912416 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -42.157 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -454.403242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.403242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.403242 (E_RNA) where: Base-Base interactions energy: -277.705 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.514 local terms energy: -176.184174 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -22.505 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -367.275286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.275286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.275286 (E_RNA) where: Base-Base interactions energy: -202.032 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.991 local terms energy: -164.252326 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -15.892 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: 235 Temperature: 1.250000 Total energy: -328.272713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.272713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.272713 (E_RNA) where: Base-Base interactions energy: -175.823 where: short stacking energy: -88.985 Base-Backbone interact. energy: -1.004 local terms energy: -151.445781 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -11.667 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -246.866122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.866122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.866122 (E_RNA) where: Base-Base interactions energy: -105.340 where: short stacking energy: -65.158 Base-Backbone interact. energy: 1.180 local terms energy: -142.706194 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -28.222 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -189.334736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.334736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.334736 (E_RNA) where: Base-Base interactions energy: -55.291 where: short stacking energy: -53.139 Base-Backbone interact. energy: 0.302 local terms energy: -134.346224 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: 3.804 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -742.035438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.035438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.035438 (E_RNA) where: Base-Base interactions energy: -511.135 where: short stacking energy: -226.001 Base-Backbone interact. energy: -0.958 local terms energy: -229.943187 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -66.622 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -755.766935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.766935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.766935 (E_RNA) where: Base-Base interactions energy: -516.628 where: short stacking energy: -221.374 Base-Backbone interact. energy: -0.475 local terms energy: -238.664877 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -67.384 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -689.758434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.758434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.758434 (E_RNA) where: Base-Base interactions energy: -467.391 where: short stacking energy: -196.390 Base-Backbone interact. energy: -1.286 local terms energy: -221.081027 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -34.300 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -603.206034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206034 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -195.989 Base-Backbone interact. energy: 0.764 local terms energy: -202.790774 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -54.682 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -627.012156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.012156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.012156 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -182.992 Base-Backbone interact. energy: -0.982 local terms energy: -216.229387 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -49.910 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -442.351481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.351481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.351481 (E_RNA) where: Base-Base interactions energy: -257.727 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.502 local terms energy: -184.122306 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -22.981 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -350.268237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.268237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.268237 (E_RNA) where: Base-Base interactions energy: -182.798 where: short stacking energy: -106.827 Base-Backbone interact. energy: -0.155 local terms energy: -167.314401 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -9.879 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -295.423461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.423461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.423461 (E_RNA) where: Base-Base interactions energy: -160.696 where: short stacking energy: -70.998 Base-Backbone interact. energy: -1.031 local terms energy: -133.696155 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -11.908 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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -219.919988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.919988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.919988 (E_RNA) where: Base-Base interactions energy: -90.629 where: short stacking energy: -73.958 Base-Backbone interact. energy: 0.221 local terms energy: -129.511527 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -2.372 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -238.834873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.834873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.834873 (E_RNA) where: Base-Base interactions energy: -116.055 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.402 local terms energy: -122.378031 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -2.537 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -747.019979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.019979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.019979 (E_RNA) where: Base-Base interactions energy: -521.855 where: short stacking energy: -207.910 Base-Backbone interact. energy: -2.329 local terms energy: -222.836078 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -58.260 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -718.928249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.928249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.928249 (E_RNA) where: Base-Base interactions energy: -482.788 where: short stacking energy: -217.399 Base-Backbone interact. energy: -1.365 local terms energy: -234.775159 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -63.456 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -738.321023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.321023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.321023 (E_RNA) where: Base-Base interactions energy: -506.649 where: short stacking energy: -229.689 Base-Backbone interact. energy: -0.637 local terms energy: -231.035382 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -70.916 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -622.617790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.617790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.617790 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -191.827 Base-Backbone interact. energy: -1.328 local terms energy: -198.317649 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -47.957 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -580.266550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266550 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -173.548 Base-Backbone interact. energy: 1.221 local terms energy: -189.254772 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -43.359 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: 237 Temperature: 1.150000 Total energy: -451.203716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.203716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203716 (E_RNA) where: Base-Base interactions energy: -283.691 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.917 local terms energy: -166.594919 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -25.579 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -363.588614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.588614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.588614 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -101.481 Base-Backbone interact. energy: 1.336 local terms energy: -156.237054 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -8.508 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: 237 Temperature: 1.250000 Total energy: -247.178756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.178756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.178756 (E_RNA) where: Base-Base interactions energy: -99.761 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.587 local terms energy: -146.829897 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -11.087 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -247.807289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.807289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.807289 (E_RNA) where: Base-Base interactions energy: -96.510 where: short stacking energy: -68.551 Base-Backbone interact. energy: 0.686 local terms energy: -151.983395 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -6.185 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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -203.368050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.368050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.368050 (E_RNA) where: Base-Base interactions energy: -77.724 where: short stacking energy: -61.617 Base-Backbone interact. energy: -1.434 local terms energy: -124.209783 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: 6.543 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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -762.055921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.055921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.055921 (E_RNA) where: Base-Base interactions energy: -526.751 where: short stacking energy: -212.820 Base-Backbone interact. energy: -2.279 local terms energy: -233.025408 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -56.492 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -704.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.966650 (E_RNA) where: Base-Base interactions energy: -487.998 where: short stacking energy: -211.111 Base-Backbone interact. energy: -3.593 local terms energy: -213.375445 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -56.023 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -754.145587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.145587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.145587 (E_RNA) where: Base-Base interactions energy: -508.650 where: short stacking energy: -235.838 Base-Backbone interact. energy: 0.395 local terms energy: -245.890437 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -72.601 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -655.149487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.149487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.149487 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -203.213 Base-Backbone interact. energy: -2.270 local terms energy: -211.128667 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -57.652 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -587.460555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.460555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460555 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -176.560 Base-Backbone interact. energy: -2.493 local terms energy: -191.087236 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -52.660 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -451.106391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.106391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.106391 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -133.957 Base-Backbone interact. energy: 0.628 local terms energy: -185.617237 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -27.513 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -280.015687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.015687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.015687 (E_RNA) where: Base-Base interactions energy: -131.287 where: short stacking energy: -70.266 Base-Backbone interact. energy: -1.711 local terms energy: -147.018079 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -0.907 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -262.023436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.023436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.023436 (E_RNA) where: Base-Base interactions energy: -114.363 where: short stacking energy: -71.964 Base-Backbone interact. energy: 2.718 local terms energy: -150.378119 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -2.255 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: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -230.207580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.207580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.207580 (E_RNA) where: Base-Base interactions energy: -76.509 where: short stacking energy: -71.387 Base-Backbone interact. energy: -1.798 local terms energy: -151.900223 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -2.915 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -235.865684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.865684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.865684 (E_RNA) where: Base-Base interactions energy: -102.741 where: short stacking energy: -62.718 Base-Backbone interact. energy: 0.779 local terms energy: -133.902801 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -1.302 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -744.310126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.310126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.310126 (E_RNA) where: Base-Base interactions energy: -517.159 where: short stacking energy: -215.287 Base-Backbone interact. energy: -1.412 local terms energy: -225.739590 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -57.225 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -762.714487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.714487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.714487 (E_RNA) where: Base-Base interactions energy: -517.855 where: short stacking energy: -235.023 Base-Backbone interact. energy: -0.702 local terms energy: -244.157478 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -65.582 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -700.015465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.015465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.015465 (E_RNA) where: Base-Base interactions energy: -496.013 where: short stacking energy: -202.461 Base-Backbone interact. energy: -0.109 local terms energy: -203.893429 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -52.286 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -640.423198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.423198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.423198 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -183.523 Base-Backbone interact. energy: -0.839 local terms energy: -213.646704 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -49.057 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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -628.794699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.794699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.794699 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -188.276 Base-Backbone interact. energy: -0.361 local terms energy: -219.780369 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -51.741 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -465.614888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.614888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.614888 (E_RNA) where: Base-Base interactions energy: -289.189 where: short stacking energy: -143.155 Base-Backbone interact. energy: -1.108 local terms energy: -175.317880 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -22.163 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: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -315.572864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.572864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.572864 (E_RNA) where: Base-Base interactions energy: -167.015 where: short stacking energy: -98.810 Base-Backbone interact. energy: -0.708 local terms energy: -147.849194 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -17.222 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -225.365716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.365716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.365716 (E_RNA) where: Base-Base interactions energy: -83.320 where: short stacking energy: -71.586 Base-Backbone interact. energy: -0.014 local terms energy: -142.032357 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: 3.237 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -242.019386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.019386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.019386 (E_RNA) where: Base-Base interactions energy: -109.616 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.443 local terms energy: -131.960477 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -14.030 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -208.410148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.410148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.410148 (E_RNA) where: Base-Base interactions energy: -74.252 where: short stacking energy: -68.144 Base-Backbone interact. energy: -0.971 local terms energy: -133.186629 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: 4.600 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -779.239688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.239688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.239688 (E_RNA) where: Base-Base interactions energy: -535.400 where: short stacking energy: -231.756 Base-Backbone interact. energy: -0.632 local terms energy: -243.207684 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -66.794 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -741.418275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.418275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.418275 (E_RNA) where: Base-Base interactions energy: -508.526 where: short stacking energy: -209.414 Base-Backbone interact. energy: -0.992 local terms energy: -231.899956 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -56.470 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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -680.398270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.398270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.398270 (E_RNA) where: Base-Base interactions energy: -476.109 where: short stacking energy: -207.421 Base-Backbone interact. energy: -1.742 local terms energy: -202.547135 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.553 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -620.257815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.257815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.257815 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -179.991 Base-Backbone interact. energy: -0.899 local terms energy: -202.241679 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -44.552 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -630.109866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.109866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.109866 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -178.735 Base-Backbone interact. energy: -1.160 local terms energy: -215.205530 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -53.403 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -446.689258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689258 (E_RNA) where: Base-Base interactions energy: -277.602 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.534 local terms energy: -168.553271 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -30.550 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -322.448071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.448071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.448071 (E_RNA) where: Base-Base interactions energy: -155.400 where: short stacking energy: -82.609 Base-Backbone interact. energy: 1.280 local terms energy: -168.328657 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -13.285 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -244.766620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.766620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.766620 (E_RNA) where: Base-Base interactions energy: -81.898 where: short stacking energy: -79.579 Base-Backbone interact. energy: -1.331 local terms energy: -161.537402 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -1.814 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -208.116781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.116781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.116781 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -70.865 Base-Backbone interact. energy: -0.323 local terms energy: -118.259762 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: 7.766 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -265.016405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.016405 (E_RNA) where: Base-Base interactions energy: -138.151 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.523 local terms energy: -126.342313 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -7.879 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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -778.505199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.505199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.505199 (E_RNA) where: Base-Base interactions energy: -522.522 where: short stacking energy: -234.372 Base-Backbone interact. energy: -2.594 local terms energy: -253.389343 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -73.132 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -741.592933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.592933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.592933 (E_RNA) where: Base-Base interactions energy: -513.621 where: short stacking energy: -214.113 Base-Backbone interact. energy: -2.206 local terms energy: -225.765783 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -55.754 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -681.043219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.043219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.043219 (E_RNA) where: Base-Base interactions energy: -463.265 where: short stacking energy: -201.017 Base-Backbone interact. energy: -1.147 local terms energy: -216.631617 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.406 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -657.391829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.391829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.391829 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -194.949 Base-Backbone interact. energy: -0.192 local terms energy: -216.387056 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -54.800 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: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -615.638049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.638049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.638049 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -186.090 Base-Backbone interact. energy: -1.463 local terms energy: -186.491673 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.979 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: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -459.421817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.421817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.421817 (E_RNA) where: Base-Base interactions energy: -281.302 where: short stacking energy: -133.483 Base-Backbone interact. energy: -1.083 local terms energy: -177.036827 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -22.292 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: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -311.205132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.205132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.205132 (E_RNA) where: Base-Base interactions energy: -154.943 where: short stacking energy: -76.597 Base-Backbone interact. energy: 0.208 local terms energy: -156.470062 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -6.758 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -275.268734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.268734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.268734 (E_RNA) where: Base-Base interactions energy: -135.902 where: short stacking energy: -113.315 Base-Backbone interact. energy: 1.406 local terms energy: -140.772737 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -9.961 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -258.211832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.211832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.211832 (E_RNA) where: Base-Base interactions energy: -115.038 where: short stacking energy: -84.013 Base-Backbone interact. energy: 2.485 local terms energy: -145.658736 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.974 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -221.462325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.462325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.462325 (E_RNA) where: Base-Base interactions energy: -83.961 where: short stacking energy: -66.128 Base-Backbone interact. energy: 0.507 local terms energy: -138.007540 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -3.520 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -776.959421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.959421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.959421 (E_RNA) where: Base-Base interactions energy: -534.639 where: short stacking energy: -224.009 Base-Backbone interact. energy: -1.202 local terms energy: -241.118647 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -69.044 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -735.305147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.305147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.305147 (E_RNA) where: Base-Base interactions energy: -495.225 where: short stacking energy: -196.377 Base-Backbone interact. energy: -2.173 local terms energy: -237.907130 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -61.037 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -674.822828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.822828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.822828 (E_RNA) where: Base-Base interactions energy: -451.325 where: short stacking energy: -203.995 Base-Backbone interact. energy: -1.620 local terms energy: -221.878363 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -51.489 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -656.987641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.987641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.987641 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -200.780 Base-Backbone interact. energy: -2.221 local terms energy: -224.166955 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -53.219 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: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -551.996426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996426 (E_RNA) where: Base-Base interactions energy: -339.222 where: short stacking energy: -164.046 Base-Backbone interact. energy: -1.393 local terms energy: -211.381820 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -36.600 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -467.880516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.880516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.880516 (E_RNA) where: Base-Base interactions energy: -275.868 where: short stacking energy: -152.185 Base-Backbone interact. energy: -1.901 local terms energy: -190.112209 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -36.525 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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -312.462752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.462752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.462752 (E_RNA) where: Base-Base interactions energy: -152.695 where: short stacking energy: -90.863 Base-Backbone interact. energy: -0.107 local terms energy: -159.660501 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -10.238 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -323.448791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.448791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.448791 (E_RNA) where: Base-Base interactions energy: -179.279 where: short stacking energy: -81.713 Base-Backbone interact. energy: -1.616 local terms energy: -142.553545 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -9.486 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -258.328452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.328452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.328452 (E_RNA) where: Base-Base interactions energy: -102.354 where: short stacking energy: -75.009 Base-Backbone interact. energy: 0.246 local terms energy: -156.220621 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -6.918 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -212.682931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.682931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.682931 (E_RNA) where: Base-Base interactions energy: -96.650 where: short stacking energy: -44.871 Base-Backbone interact. energy: -0.833 local terms energy: -115.199846 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: 12.600 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -761.576259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.576259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.576259 (E_RNA) where: Base-Base interactions energy: -518.877 where: short stacking energy: -215.423 Base-Backbone interact. energy: -1.922 local terms energy: -240.777199 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -61.869 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -736.829537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.829537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.829537 (E_RNA) where: Base-Base interactions energy: -503.379 where: short stacking energy: -211.262 Base-Backbone interact. energy: -1.713 local terms energy: -231.738014 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -59.036 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -664.820914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.820914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.820914 (E_RNA) where: Base-Base interactions energy: -443.902 where: short stacking energy: -199.298 Base-Backbone interact. energy: 0.144 local terms energy: -221.062933 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -48.802 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -655.457891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.457891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.457891 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -180.150 Base-Backbone interact. energy: -1.585 local terms energy: -210.153238 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -54.275 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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -533.098251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.098251 (E_RNA) where: Base-Base interactions energy: -330.354 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.374 local terms energy: -202.369941 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -44.149 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: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -453.504625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.504625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.504625 (E_RNA) where: Base-Base interactions energy: -268.188 where: short stacking energy: -155.160 Base-Backbone interact. energy: 0.078 local terms energy: -185.394262 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -36.497 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -299.012239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.012239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.012239 (E_RNA) where: Base-Base interactions energy: -145.220 where: short stacking energy: -109.435 Base-Backbone interact. energy: 1.488 local terms energy: -155.280081 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -16.428 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -348.954368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.954368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.954368 (E_RNA) where: Base-Base interactions energy: -188.876 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.478 local terms energy: -159.600387 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -26.865 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -245.392824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.392824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.392824 (E_RNA) where: Base-Base interactions energy: -125.064 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.446 local terms energy: -119.882953 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -12.370 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: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -198.743224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.743224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.743224 (E_RNA) where: Base-Base interactions energy: -71.848 where: short stacking energy: -68.053 Base-Backbone interact. energy: 0.665 local terms energy: -127.560124 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -2.576 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: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -744.920810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.920810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.920810 (E_RNA) where: Base-Base interactions energy: -512.806 where: short stacking energy: -203.509 Base-Backbone interact. energy: -2.218 local terms energy: -229.896953 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -58.606 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -775.920266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.920266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.920266 (E_RNA) where: Base-Base interactions energy: -532.128 where: short stacking energy: -231.736 Base-Backbone interact. energy: -0.176 local terms energy: -243.616982 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -72.254 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -673.226336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.226336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.226336 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -201.450 Base-Backbone interact. energy: -0.371 local terms energy: -227.703966 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -53.093 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -624.455337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.455337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.455337 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -167.430 Base-Backbone interact. energy: -1.165 local terms energy: -213.031198 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -55.951 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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -478.039646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.039646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.039646 (E_RNA) where: Base-Base interactions energy: -282.474 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.524 local terms energy: -195.041190 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -30.399 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -571.796437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796437 (E_RNA) where: Base-Base interactions energy: -375.776 where: short stacking energy: -181.606 Base-Backbone interact. energy: 0.697 local terms energy: -196.717070 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -46.449 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: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -317.956501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.956501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.956501 (E_RNA) where: Base-Base interactions energy: -165.044 where: short stacking energy: -101.763 Base-Backbone interact. energy: 1.504 local terms energy: -154.416833 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -9.930 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -273.942597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.942597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.942597 (E_RNA) where: Base-Base interactions energy: -138.409 where: short stacking energy: -79.350 Base-Backbone interact. energy: 5.963 local terms energy: -141.495983 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -2.440 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -250.961290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.961290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.961290 (E_RNA) where: Base-Base interactions energy: -121.642 where: short stacking energy: -87.183 Base-Backbone interact. energy: 0.250 local terms energy: -129.569476 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -1.887 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -208.783967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.783967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.783967 (E_RNA) where: Base-Base interactions energy: -88.908 where: short stacking energy: -71.702 Base-Backbone interact. energy: 1.721 local terms energy: -121.596477 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -6.615 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: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -758.885798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.885798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.885798 (E_RNA) where: Base-Base interactions energy: -518.039 where: short stacking energy: -220.966 Base-Backbone interact. energy: -0.696 local terms energy: -240.150888 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -65.381 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -767.819863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.819863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.819863 (E_RNA) where: Base-Base interactions energy: -517.531 where: short stacking energy: -229.165 Base-Backbone interact. energy: -0.769 local terms energy: -249.519624 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -72.118 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -671.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.451656 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -193.082 Base-Backbone interact. energy: -1.090 local terms energy: -226.916779 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -47.993 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -643.697881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.697881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.697881 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -184.642 Base-Backbone interact. energy: -1.573 local terms energy: -216.480546 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -56.136 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -506.483335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.483335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.483335 (E_RNA) where: Base-Base interactions energy: -313.138 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.273 local terms energy: -193.072185 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -36.808 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -546.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647674 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.097 local terms energy: -193.583889 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -49.730 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: 245 Temperature: 1.200000 Total energy: -323.201306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.201306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.201306 (E_RNA) where: Base-Base interactions energy: -155.810 where: short stacking energy: -100.673 Base-Backbone interact. energy: -0.861 local terms energy: -166.529502 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -16.233 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -278.540392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.540392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.540392 (E_RNA) where: Base-Base interactions energy: -117.067 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.303 local terms energy: -161.169943 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -9.446 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -280.471183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.471183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.471183 (E_RNA) where: Base-Base interactions energy: -141.095 where: short stacking energy: -80.849 Base-Backbone interact. energy: -0.269 local terms energy: -139.106609 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: 1.085 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -212.791397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.791397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.791397 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -52.970 Base-Backbone interact. energy: 1.009 local terms energy: -145.835350 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -23.870 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -794.464809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.464809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.464809 (E_RNA) where: Base-Base interactions energy: -538.557 where: short stacking energy: -238.247 Base-Backbone interact. energy: -3.974 local terms energy: -251.933690 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -69.909 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: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -749.381256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.381256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.381256 (E_RNA) where: Base-Base interactions energy: -513.194 where: short stacking energy: -220.047 Base-Backbone interact. energy: -3.220 local terms energy: -232.968169 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -63.316 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -665.263568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.263568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.263568 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -191.915 Base-Backbone interact. energy: -0.087 local terms energy: -217.760373 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -53.168 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: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -645.065649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.065649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.065649 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -196.398 Base-Backbone interact. energy: 1.385 local terms energy: -221.067603 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -53.479 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -547.987044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987044 (E_RNA) where: Base-Base interactions energy: -357.339 where: short stacking energy: -182.441 Base-Backbone interact. energy: 1.739 local terms energy: -192.386541 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -37.455 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -543.586566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.586566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.586566 (E_RNA) where: Base-Base interactions energy: -361.948 where: short stacking energy: -177.920 Base-Backbone interact. energy: 0.210 local terms energy: -181.849400 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.937 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -370.775985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.775985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.775985 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -127.915 Base-Backbone interact. energy: -0.557 local terms energy: -170.647821 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -27.456 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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -277.898787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.898787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.898787 (E_RNA) where: Base-Base interactions energy: -146.381 where: short stacking energy: -81.426 Base-Backbone interact. energy: 0.102 local terms energy: -131.620595 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -8.124 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -243.744655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.744655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.744655 (E_RNA) where: Base-Base interactions energy: -110.159 where: short stacking energy: -76.795 Base-Backbone interact. energy: -0.071 local terms energy: -133.513762 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: 0.759 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: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -202.405668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.405668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.405668 (E_RNA) where: Base-Base interactions energy: -83.853 where: short stacking energy: -69.934 Base-Backbone interact. energy: 0.154 local terms energy: -118.706709 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -2.862 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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -777.714310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.714310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.714310 (E_RNA) where: Base-Base interactions energy: -524.864 where: short stacking energy: -241.562 Base-Backbone interact. energy: -1.724 local terms energy: -251.126249 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -76.143 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -674.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.533643 (E_RNA) where: Base-Base interactions energy: -455.615 where: short stacking energy: -188.772 Base-Backbone interact. energy: 1.814 local terms energy: -220.732325 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -47.219 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -724.040406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.040406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.040406 (E_RNA) where: Base-Base interactions energy: -484.998 where: short stacking energy: -211.434 Base-Backbone interact. energy: -1.489 local terms energy: -237.553953 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -63.925 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -670.048736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.048736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.048736 (E_RNA) where: Base-Base interactions energy: -446.766 where: short stacking energy: -193.680 Base-Backbone interact. energy: -2.751 local terms energy: -220.531384 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -52.146 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: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -551.313156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.313156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.313156 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -164.028 Base-Backbone interact. energy: 3.752 local terms energy: -189.538800 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -44.166 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: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -533.966711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.966711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.966711 (E_RNA) where: Base-Base interactions energy: -344.562 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.767 local terms energy: -188.638012 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.227 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -350.402627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.402627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.402627 (E_RNA) where: Base-Base interactions energy: -193.168 where: short stacking energy: -120.956 Base-Backbone interact. energy: -1.462 local terms energy: -155.772240 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -17.960 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -293.832344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.832344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.832344 (E_RNA) where: Base-Base interactions energy: -143.426 where: short stacking energy: -85.282 Base-Backbone interact. energy: -1.758 local terms energy: -148.648237 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -7.129 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -295.896503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.896503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.896503 (E_RNA) where: Base-Base interactions energy: -175.206 where: short stacking energy: -78.307 Base-Backbone interact. energy: 1.469 local terms energy: -122.159024 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -0.781 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: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -193.199267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.199267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.199267 (E_RNA) where: Base-Base interactions energy: -61.816 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.860 local terms energy: -130.522742 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 12.455 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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -785.500517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.500517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.500517 (E_RNA) where: Base-Base interactions energy: -524.309 where: short stacking energy: -224.405 Base-Backbone interact. energy: -2.084 local terms energy: -259.107485 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -69.340 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -675.146064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.146064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.146064 (E_RNA) where: Base-Base interactions energy: -448.338 where: short stacking energy: -191.511 Base-Backbone interact. energy: -0.113 local terms energy: -226.695508 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -46.360 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: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -734.111996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.111996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.111996 (E_RNA) where: Base-Base interactions energy: -506.515 where: short stacking energy: -198.890 Base-Backbone interact. energy: -0.182 local terms energy: -227.414258 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -32.600 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -658.792928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.792928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.792928 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -205.904 Base-Backbone interact. energy: -0.366 local terms energy: -219.922649 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -62.790 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -551.404144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404144 (E_RNA) where: Base-Base interactions energy: -345.258 where: short stacking energy: -177.706 Base-Backbone interact. energy: 0.557 local terms energy: -206.703366 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -50.860 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -555.718770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718770 (E_RNA) where: Base-Base interactions energy: -359.927 where: short stacking energy: -176.902 Base-Backbone interact. energy: -2.424 local terms energy: -193.367849 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.803 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -357.219912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.219912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.219912 (E_RNA) where: Base-Base interactions energy: -180.041 where: short stacking energy: -110.675 Base-Backbone interact. energy: 1.148 local terms energy: -178.326208 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -28.310 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -279.344577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.344577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.344577 (E_RNA) where: Base-Base interactions energy: -136.966 where: short stacking energy: -84.665 Base-Backbone interact. energy: 0.395 local terms energy: -142.773715 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -16.262 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -229.363736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.363736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.363736 (E_RNA) where: Base-Base interactions energy: -109.789 where: short stacking energy: -77.119 Base-Backbone interact. energy: -1.239 local terms energy: -118.335126 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: 7.102 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -190.254428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.254428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.254428 (E_RNA) where: Base-Base interactions energy: -67.325 where: short stacking energy: -39.649 Base-Backbone interact. energy: -0.941 local terms energy: -121.988345 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: 4.202 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -772.520633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.520633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.520633 (E_RNA) where: Base-Base interactions energy: -525.107 where: short stacking energy: -232.753 Base-Backbone interact. energy: 0.965 local terms energy: -248.379167 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -67.001 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: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -742.952082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.952082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.952082 (E_RNA) where: Base-Base interactions energy: -504.715 where: short stacking energy: -227.213 Base-Backbone interact. energy: 1.929 local terms energy: -240.165484 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -59.941 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -667.983255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.983255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.983255 (E_RNA) where: Base-Base interactions energy: -455.122 where: short stacking energy: -196.650 Base-Backbone interact. energy: -0.173 local terms energy: -212.688317 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -47.281 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -639.817333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.817333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.817333 (E_RNA) where: Base-Base interactions energy: -421.189 where: short stacking energy: -188.347 Base-Backbone interact. energy: -1.374 local terms energy: -217.253805 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -56.190 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -556.809253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809253 (E_RNA) where: Base-Base interactions energy: -364.100 where: short stacking energy: -177.955 Base-Backbone interact. energy: -1.209 local terms energy: -191.500202 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -42.576 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -535.511137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511137 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.946 local terms energy: -184.927907 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -40.558 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -345.451215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.451215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.451215 (E_RNA) where: Base-Base interactions energy: -175.262 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.367 local terms energy: -169.822412 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -13.829 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -248.740298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.740298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.740298 (E_RNA) where: Base-Base interactions energy: -108.613 where: short stacking energy: -86.336 Base-Backbone interact. energy: -1.543 local terms energy: -138.583849 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -5.533 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -261.809603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.809603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.809603 (E_RNA) where: Base-Base interactions energy: -113.214 where: short stacking energy: -75.624 Base-Backbone interact. energy: -0.933 local terms energy: -147.663134 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -7.393 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -205.043895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.043895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.043895 (E_RNA) where: Base-Base interactions energy: -78.684 where: short stacking energy: -62.190 Base-Backbone interact. energy: 0.099 local terms energy: -126.458898 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: 3.714 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -748.083636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.083636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.083636 (E_RNA) where: Base-Base interactions energy: -509.936 where: short stacking energy: -222.630 Base-Backbone interact. energy: -0.943 local terms energy: -237.204244 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -67.512 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -767.257472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.257472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.257472 (E_RNA) where: Base-Base interactions energy: -530.483 where: short stacking energy: -229.688 Base-Backbone interact. energy: -0.652 local terms energy: -236.122279 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -70.439 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: 250 Temperature: 1.000000 Total energy: -677.033175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.033175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.033175 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -209.085 Base-Backbone interact. energy: -1.948 local terms energy: -227.427942 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -54.216 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -637.813884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.813884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.813884 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -184.038 Base-Backbone interact. energy: -0.330 local terms energy: -198.928421 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -43.228 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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -580.317091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.317091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317091 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -179.425 Base-Backbone interact. energy: 1.489 local terms energy: -200.243616 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -45.795 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -533.313559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.313559 (E_RNA) where: Base-Base interactions energy: -355.085 where: short stacking energy: -141.653 Base-Backbone interact. energy: 0.268 local terms energy: -178.495894 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -36.023 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -266.718117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.718117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.718117 (E_RNA) where: Base-Base interactions energy: -116.540 where: short stacking energy: -81.701 Base-Backbone interact. energy: -1.060 local terms energy: -149.118085 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -13.729 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -359.810846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.810846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.810846 (E_RNA) where: Base-Base interactions energy: -211.210 where: short stacking energy: -110.532 Base-Backbone interact. energy: 14.401 local terms energy: -163.002346 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -19.306 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -271.869610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.869610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.869610 (E_RNA) where: Base-Base interactions energy: -127.265 where: short stacking energy: -86.302 Base-Backbone interact. energy: -0.374 local terms energy: -144.230568 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -8.155 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -188.397615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.397615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.397615 (E_RNA) where: Base-Base interactions energy: -65.015 where: short stacking energy: -58.098 Base-Backbone interact. energy: -0.407 local terms energy: -122.975085 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: 11.941 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -745.734618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.734618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.734618 (E_RNA) where: Base-Base interactions energy: -492.840 where: short stacking energy: -201.774 Base-Backbone interact. energy: -2.596 local terms energy: -250.298249 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -67.010 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -765.484235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.484235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.484235 (E_RNA) where: Base-Base interactions energy: -517.473 where: short stacking energy: -233.899 Base-Backbone interact. energy: -0.664 local terms energy: -247.347255 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -68.542 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -671.884266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.884266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.884266 (E_RNA) where: Base-Base interactions energy: -450.269 where: short stacking energy: -195.967 Base-Backbone interact. energy: -0.142 local terms energy: -221.473049 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -53.076 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -653.736447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.736447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.736447 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -202.606 Base-Backbone interact. energy: 0.735 local terms energy: -213.038021 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -59.941 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: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -564.859193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.859193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.859193 (E_RNA) where: Base-Base interactions energy: -369.903 where: short stacking energy: -167.804 Base-Backbone interact. energy: -1.618 local terms energy: -193.337895 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -44.243 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -518.879657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.879657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.879657 (E_RNA) where: Base-Base interactions energy: -335.805 where: short stacking energy: -139.773 Base-Backbone interact. energy: -2.057 local terms energy: -181.017626 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -31.658 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -317.580782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.580782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.580782 (E_RNA) where: Base-Base interactions energy: -167.621 where: short stacking energy: -107.414 Base-Backbone interact. energy: -0.509 local terms energy: -149.451225 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -12.466 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -312.012948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.012948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.012948 (E_RNA) where: Base-Base interactions energy: -156.741 where: short stacking energy: -83.941 Base-Backbone interact. energy: 3.848 local terms energy: -159.119843 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -12.494 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -270.066911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.066911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.066911 (E_RNA) where: Base-Base interactions energy: -154.238 where: short stacking energy: -80.598 Base-Backbone interact. energy: 0.881 local terms energy: -116.710290 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: 0.281 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -185.724463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.724463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.724463 (E_RNA) where: Base-Base interactions energy: -64.852 where: short stacking energy: -63.713 Base-Backbone interact. energy: -0.594 local terms energy: -120.277959 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 1.692 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: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -772.640306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.640306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.640306 (E_RNA) where: Base-Base interactions energy: -519.951 where: short stacking energy: -233.188 Base-Backbone interact. energy: -1.052 local terms energy: -251.637584 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -71.150 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: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -744.845982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.845982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.845982 (E_RNA) where: Base-Base interactions energy: -502.021 where: short stacking energy: -206.670 Base-Backbone interact. energy: -2.958 local terms energy: -239.867195 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -64.616 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -689.109319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.109319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.109319 (E_RNA) where: Base-Base interactions energy: -473.267 where: short stacking energy: -201.879 Base-Backbone interact. energy: -0.396 local terms energy: -215.446811 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -56.809 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -661.338040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.338040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.338040 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -187.400 Base-Backbone interact. energy: -1.323 local terms energy: -222.436786 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -50.293 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -523.040016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.040016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040016 (E_RNA) where: Base-Base interactions energy: -352.667 where: short stacking energy: -157.099 Base-Backbone interact. energy: -1.046 local terms energy: -169.327052 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -24.981 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: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -548.861203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861203 (E_RNA) where: Base-Base interactions energy: -350.219 where: short stacking energy: -184.083 Base-Backbone interact. energy: -0.663 local terms energy: -197.978732 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -47.041 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -351.495194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.495194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.495194 (E_RNA) where: Base-Base interactions energy: -186.208 where: short stacking energy: -116.626 Base-Backbone interact. energy: 4.830 local terms energy: -170.117384 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -18.047 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: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -305.136981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.136981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.136981 (E_RNA) where: Base-Base interactions energy: -151.261 where: short stacking energy: -99.417 Base-Backbone interact. energy: 1.758 local terms energy: -155.634355 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -7.950 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -217.892281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.892281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.892281 (E_RNA) where: Base-Base interactions energy: -93.462 where: short stacking energy: -59.234 Base-Backbone interact. energy: -1.132 local terms energy: -123.298334 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: 0.614 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -213.421183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.421183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.421183 (E_RNA) where: Base-Base interactions energy: -69.626 where: short stacking energy: -65.822 Base-Backbone interact. energy: -1.028 local terms energy: -142.766962 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -5.280 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -782.809372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.809372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.809372 (E_RNA) where: Base-Base interactions energy: -532.130 where: short stacking energy: -230.129 Base-Backbone interact. energy: -1.796 local terms energy: -248.883687 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -72.597 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -710.543673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.543673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.543673 (E_RNA) where: Base-Base interactions energy: -488.455 where: short stacking energy: -201.383 Base-Backbone interact. energy: -1.921 local terms energy: -220.167689 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -60.374 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -723.142144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.142144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.142144 (E_RNA) where: Base-Base interactions energy: -492.082 where: short stacking energy: -199.653 Base-Backbone interact. energy: -0.285 local terms energy: -230.774737 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -66.901 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -627.133877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.133877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.133877 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -185.804 Base-Backbone interact. energy: 2.493 local terms energy: -213.356663 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -58.864 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -531.753972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753972 (E_RNA) where: Base-Base interactions energy: -343.362 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.051 local terms energy: -188.340339 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -35.165 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -553.323156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.323156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.323156 (E_RNA) where: Base-Base interactions energy: -341.418 where: short stacking energy: -164.504 Base-Backbone interact. energy: -1.334 local terms energy: -210.571433 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -39.970 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -332.074958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.074958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.074958 (E_RNA) where: Base-Base interactions energy: -188.701 where: short stacking energy: -101.088 Base-Backbone interact. energy: -0.827 local terms energy: -142.546496 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -8.999 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: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -309.349684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.349684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.349684 (E_RNA) where: Base-Base interactions energy: -161.825 where: short stacking energy: -80.911 Base-Backbone interact. energy: -0.779 local terms energy: -146.745452 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -4.381 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -214.561472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.561472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.561472 (E_RNA) where: Base-Base interactions energy: -80.855 where: short stacking energy: -67.848 Base-Backbone interact. energy: 0.150 local terms energy: -133.856696 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -0.913 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -212.747379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.747379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.747379 (E_RNA) where: Base-Base interactions energy: -69.324 where: short stacking energy: -65.729 Base-Backbone interact. energy: -0.244 local terms energy: -143.179282 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: 9.449 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -784.974750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.974750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.974750 (E_RNA) where: Base-Base interactions energy: -526.629 where: short stacking energy: -237.062 Base-Backbone interact. energy: -0.624 local terms energy: -257.721433 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -70.680 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -712.474353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.474353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.474353 (E_RNA) where: Base-Base interactions energy: -481.731 where: short stacking energy: -210.906 Base-Backbone interact. energy: -1.844 local terms energy: -228.899371 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -53.478 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -731.766207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.766207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.766207 (E_RNA) where: Base-Base interactions energy: -489.708 where: short stacking energy: -211.679 Base-Backbone interact. energy: -0.930 local terms energy: -241.128815 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -63.767 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: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -636.250521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.250521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.250521 (E_RNA) where: Base-Base interactions energy: -444.129 where: short stacking energy: -180.298 Base-Backbone interact. energy: 0.355 local terms energy: -192.476588 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -54.380 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -591.333160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.333160 (E_RNA) where: Base-Base interactions energy: -390.784 where: short stacking energy: -183.747 Base-Backbone interact. energy: -0.942 local terms energy: -199.606533 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -43.908 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: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -513.470097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.470097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470097 (E_RNA) where: Base-Base interactions energy: -326.021 where: short stacking energy: -149.793 Base-Backbone interact. energy: -1.531 local terms energy: -185.918139 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -33.454 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -340.723748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.723748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.723748 (E_RNA) where: Base-Base interactions energy: -165.804 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.966 local terms energy: -173.952911 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -18.468 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -297.698272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.698272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.698272 (E_RNA) where: Base-Base interactions energy: -158.607 where: short stacking energy: -89.838 Base-Backbone interact. energy: -1.636 local terms energy: -137.454846 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.339 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -252.197103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.197103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.197103 (E_RNA) where: Base-Base interactions energy: -99.514 where: short stacking energy: -65.946 Base-Backbone interact. energy: -1.112 local terms energy: -151.571429 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -7.783 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -209.434541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.434541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.434541 (E_RNA) where: Base-Base interactions energy: -85.839 where: short stacking energy: -71.675 Base-Backbone interact. energy: -0.631 local terms energy: -122.964555 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: 3.155 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -780.130253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.130253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.130253 (E_RNA) where: Base-Base interactions energy: -528.962 where: short stacking energy: -232.184 Base-Backbone interact. energy: 0.114 local terms energy: -251.282006 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -72.907 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: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -737.670123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.670123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.670123 (E_RNA) where: Base-Base interactions energy: -513.578 where: short stacking energy: -217.848 Base-Backbone interact. energy: -0.686 local terms energy: -223.405772 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -25.875 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -702.669677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.669677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.669677 (E_RNA) where: Base-Base interactions energy: -475.269 where: short stacking energy: -208.765 Base-Backbone interact. energy: -0.077 local terms energy: -227.324308 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -56.317 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -649.282352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.282352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.282352 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -185.397 Base-Backbone interact. energy: -0.999 local terms energy: -220.205654 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -592.115980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115980 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -183.835 Base-Backbone interact. energy: -0.035 local terms energy: -212.348878 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.000 (S_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: 255 Temperature: 1.150000 Total energy: -523.798972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.798972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.798972 (E_RNA) where: Base-Base interactions energy: -321.681 where: short stacking energy: -136.087 Base-Backbone interact. energy: -1.205 local terms energy: -200.913147 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -45.441 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -317.671466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.671466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.671466 (E_RNA) where: Base-Base interactions energy: -159.202 where: short stacking energy: -98.504 Base-Backbone interact. energy: -1.974 local terms energy: -156.496129 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -16.233 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -274.898184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.898184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.898184 (E_RNA) where: Base-Base interactions energy: -137.876 where: short stacking energy: -85.978 Base-Backbone interact. energy: 1.193 local terms energy: -138.215180 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -5.760 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -228.340780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.340780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.340780 (E_RNA) where: Base-Base interactions energy: -81.477 where: short stacking energy: -57.322 Base-Backbone interact. energy: -0.918 local terms energy: -145.945335 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: 1.959 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -197.069050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.069050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.069050 (E_RNA) where: Base-Base interactions energy: -80.346 where: short stacking energy: -64.389 Base-Backbone interact. energy: 0.775 local terms energy: -117.498445 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -19.712 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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -770.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.125539 (E_RNA) where: Base-Base interactions energy: -525.823 where: short stacking energy: -231.482 Base-Backbone interact. energy: -1.186 local terms energy: -243.116944 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -37.256 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: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -752.492130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.492130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.492130 (E_RNA) where: Base-Base interactions energy: -522.578 where: short stacking energy: -229.373 Base-Backbone interact. energy: -0.784 local terms energy: -229.130307 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -63.330 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -669.115606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.115606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.115606 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -186.345 Base-Backbone interact. energy: -2.873 local terms energy: -228.912818 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -58.211 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -675.100417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.100417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.100417 (E_RNA) where: Base-Base interactions energy: -463.139 where: short stacking energy: -204.156 Base-Backbone interact. energy: -1.060 local terms energy: -210.901815 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -51.696 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -616.303387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.303387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.303387 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -197.720 Base-Backbone interact. energy: -0.174 local terms energy: -220.612324 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -59.652 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: 256 Temperature: 1.150000 Total energy: -508.196649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.196649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.196649 (E_RNA) where: Base-Base interactions energy: -330.041 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.014 local terms energy: -178.142061 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -30.484 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -385.448087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.448087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448087 (E_RNA) where: Base-Base interactions energy: -231.830 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.038 local terms energy: -153.580509 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -12.460 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -271.238581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.238581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.238581 (E_RNA) where: Base-Base interactions energy: -119.412 where: short stacking energy: -68.479 Base-Backbone interact. energy: -0.461 local terms energy: -151.365728 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -4.744 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -207.416741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.416741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.416741 (E_RNA) where: Base-Base interactions energy: -83.745 where: short stacking energy: -53.470 Base-Backbone interact. energy: -0.739 local terms energy: -122.932304 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: 5.486 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -204.674314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.674314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.674314 (E_RNA) where: Base-Base interactions energy: -70.678 where: short stacking energy: -59.880 Base-Backbone interact. energy: -1.379 local terms energy: -132.616686 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -1.829 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -768.733054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.733054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.733054 (E_RNA) where: Base-Base interactions energy: -519.060 where: short stacking energy: -225.099 Base-Backbone interact. energy: -1.429 local terms energy: -248.244265 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -66.734 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -771.248015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.248015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.248015 (E_RNA) where: Base-Base interactions energy: -531.248 where: short stacking energy: -238.734 Base-Backbone interact. energy: 0.286 local terms energy: -240.285848 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -74.535 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -663.588887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.588887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.588887 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -193.502 Base-Backbone interact. energy: -1.286 local terms energy: -216.936488 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -34.609 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -699.785362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.785362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.785362 (E_RNA) where: Base-Base interactions energy: -472.270 where: short stacking energy: -219.556 Base-Backbone interact. energy: -0.080 local terms energy: -227.435867 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -57.284 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -591.000297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000297 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -179.288 Base-Backbone interact. energy: -0.900 local terms energy: -207.337435 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -51.689 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -500.080394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.080394 (E_RNA) where: Base-Base interactions energy: -312.944 where: short stacking energy: -135.220 Base-Backbone interact. energy: -1.709 local terms energy: -185.427053 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -32.348 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -380.873903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.873903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.873903 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.370 local terms energy: -172.929647 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -25.427 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -280.084419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.084419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.084419 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -94.627 Base-Backbone interact. energy: -0.401 local terms energy: -151.974812 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -19.861 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -220.791713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.791713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.791713 (E_RNA) where: Base-Base interactions energy: -75.846 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.031 local terms energy: -144.915094 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -18.819 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -227.961151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.961151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.961151 (E_RNA) where: Base-Base interactions energy: -94.536 where: short stacking energy: -62.908 Base-Backbone interact. energy: 2.338 local terms energy: -135.763079 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -18.787 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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -784.671658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.671658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.671658 (E_RNA) where: Base-Base interactions energy: -543.671 where: short stacking energy: -230.289 Base-Backbone interact. energy: 0.492 local terms energy: -241.492482 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -68.546 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: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -760.186269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.186269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.186269 (E_RNA) where: Base-Base interactions energy: -522.596 where: short stacking energy: -221.710 Base-Backbone interact. energy: -0.621 local terms energy: -236.969260 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -30.526 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -715.829036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.829036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.829036 (E_RNA) where: Base-Base interactions energy: -490.921 where: short stacking energy: -220.829 Base-Backbone interact. energy: 0.142 local terms energy: -225.050351 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -59.260 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -647.532180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.532180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.532180 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.961 local terms energy: -216.888456 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -52.637 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: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -623.450921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.450921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.450921 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -182.920 Base-Backbone interact. energy: 0.590 local terms energy: -224.587372 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -57.796 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -482.029577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.029577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.029577 (E_RNA) where: Base-Base interactions energy: -295.482 where: short stacking energy: -152.225 Base-Backbone interact. energy: -1.046 local terms energy: -185.501923 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -26.865 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -359.397874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.397874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.397874 (E_RNA) where: Base-Base interactions energy: -185.019 where: short stacking energy: -114.434 Base-Backbone interact. energy: -0.461 local terms energy: -173.918249 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -28.020 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -265.984062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.984062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.984062 (E_RNA) where: Base-Base interactions energy: -114.738 where: short stacking energy: -83.218 Base-Backbone interact. energy: -1.271 local terms energy: -149.974642 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -12.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -257.958559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.958559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.958559 (E_RNA) where: Base-Base interactions energy: -112.913 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.640 local terms energy: -144.406149 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -16.750 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -208.433004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.433004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.433004 (E_RNA) where: Base-Base interactions energy: -85.493 where: short stacking energy: -71.003 Base-Backbone interact. energy: 1.089 local terms energy: -124.029250 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: 5.242 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: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -786.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.404385 (E_RNA) where: Base-Base interactions energy: -538.173 where: short stacking energy: -244.563 Base-Backbone interact. energy: 1.014 local terms energy: -249.245246 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -69.901 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -728.885940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.885940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.885940 (E_RNA) where: Base-Base interactions energy: -511.061 where: short stacking energy: -210.659 Base-Backbone interact. energy: -0.681 local terms energy: -217.144419 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -25.229 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -714.448926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.448926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.448926 (E_RNA) where: Base-Base interactions energy: -485.792 where: short stacking energy: -213.521 Base-Backbone interact. energy: -1.252 local terms energy: -227.404333 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -64.131 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -666.714188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.714188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.714188 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -183.611 Base-Backbone interact. energy: -0.340 local terms energy: -226.202245 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -57.217 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: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -616.783666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.783666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.783666 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -199.823 Base-Backbone interact. energy: -1.021 local terms energy: -219.664005 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -63.825 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -512.284139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.284139 (E_RNA) where: Base-Base interactions energy: -332.132 where: short stacking energy: -161.543 Base-Backbone interact. energy: -1.988 local terms energy: -178.163816 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -51.428 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -400.831881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.831881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.831881 (E_RNA) where: Base-Base interactions energy: -234.454 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.878 local terms energy: -165.499902 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -25.766 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -229.426488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.426488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.426488 (E_RNA) where: Base-Base interactions energy: -80.796 where: short stacking energy: -79.657 Base-Backbone interact. energy: 0.614 local terms energy: -149.244135 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -4.109 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: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -245.436797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.436797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.436797 (E_RNA) where: Base-Base interactions energy: -120.011 where: short stacking energy: -84.464 Base-Backbone interact. energy: 0.542 local terms energy: -125.967584 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: 0.769 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -233.915682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.915682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.915682 (E_RNA) where: Base-Base interactions energy: -98.134 where: short stacking energy: -63.455 Base-Backbone interact. energy: -1.422 local terms energy: -134.358966 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: 3.795 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -777.390483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.390483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.390483 (E_RNA) where: Base-Base interactions energy: -532.597 where: short stacking energy: -225.759 Base-Backbone interact. energy: -0.141 local terms energy: -244.653300 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -28.449 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -725.272939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.272939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.272939 (E_RNA) where: Base-Base interactions energy: -491.856 where: short stacking energy: -214.965 Base-Backbone interact. energy: -1.805 local terms energy: -231.611718 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -56.922 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: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -725.282079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.282079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.282079 (E_RNA) where: Base-Base interactions energy: -512.602 where: short stacking energy: -201.122 Base-Backbone interact. energy: -1.344 local terms energy: -211.336519 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -51.691 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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -651.297478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.297478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.297478 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -199.897 Base-Backbone interact. energy: -2.001 local terms energy: -220.796506 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -54.754 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -571.679592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679592 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -171.182 Base-Backbone interact. energy: -1.192 local terms energy: -185.595768 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -41.616 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -493.091543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.091543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.091543 (E_RNA) where: Base-Base interactions energy: -307.109 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.974 local terms energy: -185.008086 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -27.314 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -366.734120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.734120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.734120 (E_RNA) where: Base-Base interactions energy: -206.269 where: short stacking energy: -115.117 Base-Backbone interact. energy: 2.454 local terms energy: -162.918907 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -16.960 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -229.011635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.011635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.011635 (E_RNA) where: Base-Base interactions energy: -81.869 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.495 local terms energy: -146.647175 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -22.392 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -228.047398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.047398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.047398 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -76.889 Base-Backbone interact. energy: 1.443 local terms energy: -133.537218 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -1.788 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -193.723442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.723442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.723442 (E_RNA) where: Base-Base interactions energy: -64.545 where: short stacking energy: -57.562 Base-Backbone interact. energy: 2.384 local terms energy: -131.562762 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: 6.966 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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -785.526403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.526403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.526403 (E_RNA) where: Base-Base interactions energy: -525.400 where: short stacking energy: -233.513 Base-Backbone interact. energy: -1.218 local terms energy: -258.908527 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -72.511 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -770.491635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.491635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.491635 (E_RNA) where: Base-Base interactions energy: -521.274 where: short stacking energy: -227.344 Base-Backbone interact. energy: -0.422 local terms energy: -248.795283 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -65.709 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -698.689987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.689987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.689987 (E_RNA) where: Base-Base interactions energy: -467.489 where: short stacking energy: -210.648 Base-Backbone interact. energy: -0.811 local terms energy: -230.390294 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -52.584 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -680.359986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.359986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.359986 (E_RNA) where: Base-Base interactions energy: -457.821 where: short stacking energy: -203.039 Base-Backbone interact. energy: -2.222 local terms energy: -220.316709 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -54.087 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: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -591.143398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143398 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -180.110 Base-Backbone interact. energy: -0.071 local terms energy: -214.755585 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -42.202 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: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -469.907000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.907000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.907000 (E_RNA) where: Base-Base interactions energy: -283.694 where: short stacking energy: -134.994 Base-Backbone interact. energy: 0.826 local terms energy: -187.039617 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -30.054 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -393.165418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.165418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.165418 (E_RNA) where: Base-Base interactions energy: -232.272 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.782 local terms energy: -160.111747 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -17.930 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -224.933717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.933717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.933717 (E_RNA) where: Base-Base interactions energy: -86.390 where: short stacking energy: -72.583 Base-Backbone interact. energy: 1.808 local terms energy: -140.351602 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -4.519 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -267.752883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.752883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.752883 (E_RNA) where: Base-Base interactions energy: -121.996 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.811 local terms energy: -144.946464 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -4.568 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -209.883624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.883624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.883624 (E_RNA) where: Base-Base interactions energy: -75.740 where: short stacking energy: -68.234 Base-Backbone interact. energy: -0.667 local terms energy: -133.476605 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: 1.007 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -790.674961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.674961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.674961 (E_RNA) where: Base-Base interactions energy: -541.424 where: short stacking energy: -249.020 Base-Backbone interact. energy: -0.979 local terms energy: -248.272552 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -71.057 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -745.471844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.471844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.471844 (E_RNA) where: Base-Base interactions energy: -514.443 where: short stacking energy: -211.949 Base-Backbone interact. energy: -1.127 local terms energy: -229.901330 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -62.501 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -711.718250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.718250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.718250 (E_RNA) where: Base-Base interactions energy: -484.911 where: short stacking energy: -212.573 Base-Backbone interact. energy: -1.330 local terms energy: -225.477000 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -57.341 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -700.673995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.673995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.673995 (E_RNA) where: Base-Base interactions energy: -468.518 where: short stacking energy: -216.772 Base-Backbone interact. energy: -2.519 local terms energy: -229.637105 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -58.378 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -588.078602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078602 (E_RNA) where: Base-Base interactions energy: -380.216 where: short stacking energy: -193.604 Base-Backbone interact. energy: -0.422 local terms energy: -207.441264 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -51.671 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -417.482296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.482296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.482296 (E_RNA) where: Base-Base interactions energy: -249.695 where: short stacking energy: -121.076 Base-Backbone interact. energy: 0.904 local terms energy: -168.691943 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -24.378 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -266.303025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.303025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.303025 (E_RNA) where: Base-Base interactions energy: -107.152 where: short stacking energy: -88.892 Base-Backbone interact. energy: -1.033 local terms energy: -158.118021 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -15.378 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -318.094253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.094253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.094253 (E_RNA) where: Base-Base interactions energy: -165.149 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.289 local terms energy: -152.656465 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -17.777 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -224.713740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.713740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.713740 (E_RNA) where: Base-Base interactions energy: -84.784 where: short stacking energy: -70.958 Base-Backbone interact. energy: 2.845 local terms energy: -142.774264 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -8.477 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: 262 Temperature: 1.350000 Total energy: -240.749038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.749038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.749038 (E_RNA) where: Base-Base interactions energy: -79.937 where: short stacking energy: -78.443 Base-Backbone interact. energy: -0.481 local terms energy: -160.331458 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -12.477 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: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -780.981207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.981207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.981207 (E_RNA) where: Base-Base interactions energy: -533.762 where: short stacking energy: -238.709 Base-Backbone interact. energy: -1.534 local terms energy: -245.685784 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -71.410 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -749.484915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.484915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.484915 (E_RNA) where: Base-Base interactions energy: -511.348 where: short stacking energy: -226.466 Base-Backbone interact. energy: -0.363 local terms energy: -237.774230 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -67.574 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: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -695.931920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.931920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.931920 (E_RNA) where: Base-Base interactions energy: -468.754 where: short stacking energy: -200.841 Base-Backbone interact. energy: -1.851 local terms energy: -225.326462 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -30.065 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -674.281635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.281635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.281635 (E_RNA) where: Base-Base interactions energy: -470.250 where: short stacking energy: -201.413 Base-Backbone interact. energy: -1.002 local terms energy: -203.029981 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -48.064 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -565.773245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.773245 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.386 local terms energy: -190.177806 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -39.544 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -412.782236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.782236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.782236 (E_RNA) where: Base-Base interactions energy: -254.497 where: short stacking energy: -110.553 Base-Backbone interact. energy: -3.378 local terms energy: -154.907033 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -15.595 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -266.405942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.405942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.405942 (E_RNA) where: Base-Base interactions energy: -118.507 where: short stacking energy: -82.456 Base-Backbone interact. energy: 1.045 local terms energy: -148.943464 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_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: 263 Temperature: 1.250000 Total energy: -339.727195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.727195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.727195 (E_RNA) where: Base-Base interactions energy: -183.897 where: short stacking energy: -111.407 Base-Backbone interact. energy: -1.348 local terms energy: -154.482118 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -21.516 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -242.691148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.691148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.691148 (E_RNA) where: Base-Base interactions energy: -118.912 where: short stacking energy: -70.715 Base-Backbone interact. energy: 0.543 local terms energy: -124.322432 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -4.468 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -198.193239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.193239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.193239 (E_RNA) where: Base-Base interactions energy: -75.538 where: short stacking energy: -52.378 Base-Backbone interact. energy: 0.019 local terms energy: -122.674144 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: 6.284 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -761.324983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.324983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.324983 (E_RNA) where: Base-Base interactions energy: -528.552 where: short stacking energy: -238.267 Base-Backbone interact. energy: 1.619 local terms energy: -234.392242 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -67.273 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -751.123935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.123935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.123935 (E_RNA) where: Base-Base interactions energy: -512.319 where: short stacking energy: -221.506 Base-Backbone interact. energy: -3.045 local terms energy: -235.760332 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -65.781 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: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -687.291708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.291708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.291708 (E_RNA) where: Base-Base interactions energy: -475.589 where: short stacking energy: -193.272 Base-Backbone interact. energy: -1.272 local terms energy: -210.431304 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -55.039 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -691.640405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.640405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.640405 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -205.203 Base-Backbone interact. energy: -0.166 local terms energy: -233.737327 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -62.013 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: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -552.347853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347853 (E_RNA) where: Base-Base interactions energy: -352.532 where: short stacking energy: -180.675 Base-Backbone interact. energy: -0.406 local terms energy: -199.409364 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -48.511 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -419.455623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.455623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.455623 (E_RNA) where: Base-Base interactions energy: -265.939 where: short stacking energy: -134.743 Base-Backbone interact. energy: 4.011 local terms energy: -157.527547 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -23.569 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -260.922132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.922132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.922132 (E_RNA) where: Base-Base interactions energy: -110.966 where: short stacking energy: -95.596 Base-Backbone interact. energy: 2.142 local terms energy: -152.098159 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -8.522 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -251.106355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.106355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.106355 (E_RNA) where: Base-Base interactions energy: -100.144 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.091 local terms energy: -150.871276 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.903 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -249.535212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.535212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.535212 (E_RNA) where: Base-Base interactions energy: -113.283 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.476 local terms energy: -135.776807 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: 5.217 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -206.526185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.526185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.526185 (E_RNA) where: Base-Base interactions energy: -66.641 where: short stacking energy: -62.250 Base-Backbone interact. energy: -1.114 local terms energy: -138.771063 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -3.944 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: 265 Temperature: 0.900000 Total energy: -779.224690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.224690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.224690 (E_RNA) where: Base-Base interactions energy: -530.659 where: short stacking energy: -249.200 Base-Backbone interact. energy: -0.814 local terms energy: -247.752024 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -72.178 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: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -749.663206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.663206 (E_RNA) where: Base-Base interactions energy: -523.171 where: short stacking energy: -219.713 Base-Backbone interact. energy: -0.387 local terms energy: -226.105198 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -62.626 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -708.827352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.827352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.827352 (E_RNA) where: Base-Base interactions energy: -478.230 where: short stacking energy: -193.770 Base-Backbone interact. energy: 0.239 local terms energy: -230.836335 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -56.399 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: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -697.903261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.903261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.903261 (E_RNA) where: Base-Base interactions energy: -469.248 where: short stacking energy: -182.935 Base-Backbone interact. energy: -0.978 local terms energy: -227.677012 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -59.870 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -546.884319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.884319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.884319 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.186 local terms energy: -191.820504 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -38.278 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: 265 Temperature: 1.150000 Total energy: -467.545789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.545789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.545789 (E_RNA) where: Base-Base interactions energy: -278.825 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.790 local terms energy: -187.930024 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -37.809 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -271.272155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.272155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.272155 (E_RNA) where: Base-Base interactions energy: -130.595 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.989 local terms energy: -139.688163 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -3.178 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -262.989218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.989218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.989218 (E_RNA) where: Base-Base interactions energy: -102.325 where: short stacking energy: -82.815 Base-Backbone interact. energy: -0.406 local terms energy: -160.258331 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -10.343 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -217.202001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.202001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.202001 (E_RNA) where: Base-Base interactions energy: -81.397 where: short stacking energy: -71.833 Base-Backbone interact. energy: -0.571 local terms energy: -135.234383 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -1.534 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -202.353428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.353428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.353428 (E_RNA) where: Base-Base interactions energy: -75.131 where: short stacking energy: -53.072 Base-Backbone interact. energy: 1.317 local terms energy: -128.539339 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: 2.143 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -778.918018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.918018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.918018 (E_RNA) where: Base-Base interactions energy: -525.167 where: short stacking energy: -248.469 Base-Backbone interact. energy: -1.210 local terms energy: -252.541209 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -69.950 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -754.780812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.780812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.780812 (E_RNA) where: Base-Base interactions energy: -514.666 where: short stacking energy: -226.438 Base-Backbone interact. energy: -2.174 local terms energy: -237.941711 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -70.553 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -706.657554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.657554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.657554 (E_RNA) where: Base-Base interactions energy: -483.527 where: short stacking energy: -213.726 Base-Backbone interact. energy: -1.555 local terms energy: -221.575960 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -55.957 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -688.795141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.795141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.795141 (E_RNA) where: Base-Base interactions energy: -483.157 where: short stacking energy: -201.482 Base-Backbone interact. energy: -1.236 local terms energy: -204.401796 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -58.245 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -523.489195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.489195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.489195 (E_RNA) where: Base-Base interactions energy: -331.571 where: short stacking energy: -160.711 Base-Backbone interact. energy: -1.018 local terms energy: -190.900121 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -35.226 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -488.746081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.746081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.746081 (E_RNA) where: Base-Base interactions energy: -304.320 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.217 local terms energy: -184.209211 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -25.590 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -254.194129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.194129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.194129 (E_RNA) where: Base-Base interactions energy: -107.397 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.708 local terms energy: -146.089446 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: 3.599 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: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -250.020149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.020149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.020149 (E_RNA) where: Base-Base interactions energy: -117.679 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.960 local terms energy: -131.380501 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -7.810 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -231.530108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.530108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.530108 (E_RNA) where: Base-Base interactions energy: -99.717 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.775 local terms energy: -131.038413 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.318 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -201.926661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.926661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.926661 (E_RNA) where: Base-Base interactions energy: -89.905 where: short stacking energy: -57.986 Base-Backbone interact. energy: 0.855 local terms energy: -112.877059 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: 4.415 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: 267 Temperature: 0.900000 Total energy: -781.046958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.046958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.046958 (E_RNA) where: Base-Base interactions energy: -519.314 where: short stacking energy: -222.637 Base-Backbone interact. energy: -1.033 local terms energy: -260.700150 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -69.529 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: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -755.453199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.453199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.453199 (E_RNA) where: Base-Base interactions energy: -509.622 where: short stacking energy: -218.821 Base-Backbone interact. energy: -2.761 local terms energy: -243.070066 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -68.663 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -706.784079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.784079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.784079 (E_RNA) where: Base-Base interactions energy: -481.621 where: short stacking energy: -219.681 Base-Backbone interact. energy: -0.959 local terms energy: -224.204496 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -61.536 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -652.258540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.258540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.258540 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -193.677 Base-Backbone interact. energy: -1.690 local terms energy: -220.538810 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -59.074 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -547.425899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.425899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.425899 (E_RNA) where: Base-Base interactions energy: -360.438 where: short stacking energy: -163.003 Base-Backbone interact. energy: 0.035 local terms energy: -187.023212 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -32.392 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -502.930673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930673 (E_RNA) where: Base-Base interactions energy: -319.891 where: short stacking energy: -155.701 Base-Backbone interact. energy: -1.363 local terms energy: -181.676882 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.177 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: 267 Temperature: 1.200000 Total energy: -255.908836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.908836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.908836 (E_RNA) where: Base-Base interactions energy: -115.649 where: short stacking energy: -84.894 Base-Backbone interact. energy: 1.042 local terms energy: -141.301624 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -17.328 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -231.705441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.705441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.705441 (E_RNA) where: Base-Base interactions energy: -80.830 where: short stacking energy: -78.371 Base-Backbone interact. energy: 0.980 local terms energy: -151.855457 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -9.008 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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -241.279904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.279904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.279904 (E_RNA) where: Base-Base interactions energy: -107.022 where: short stacking energy: -51.836 Base-Backbone interact. energy: -0.687 local terms energy: -133.570741 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: 2.140 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -206.688099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.688099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.688099 (E_RNA) where: Base-Base interactions energy: -85.424 where: short stacking energy: -77.280 Base-Backbone interact. energy: -1.358 local terms energy: -119.906070 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: 0.801 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: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -763.507543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.507543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.507543 (E_RNA) where: Base-Base interactions energy: -529.763 where: short stacking energy: -225.255 Base-Backbone interact. energy: -0.469 local terms energy: -233.275119 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -66.364 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: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -746.393086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.393086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.393086 (E_RNA) where: Base-Base interactions energy: -506.657 where: short stacking energy: -214.539 Base-Backbone interact. energy: -1.515 local terms energy: -238.221704 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -62.121 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -711.118652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.118652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.118652 (E_RNA) where: Base-Base interactions energy: -477.951 where: short stacking energy: -208.328 Base-Backbone interact. energy: -0.466 local terms energy: -232.702456 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -62.033 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: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -701.452275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.452275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.452275 (E_RNA) where: Base-Base interactions energy: -476.182 where: short stacking energy: -221.703 Base-Backbone interact. energy: -0.313 local terms energy: -224.957325 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -66.928 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -581.128954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128954 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -179.266 Base-Backbone interact. energy: 1.233 local terms energy: -194.187552 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -44.493 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: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -482.973568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.973568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973568 (E_RNA) where: Base-Base interactions energy: -300.674 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.557 local terms energy: -181.742743 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -33.002 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: 268 Temperature: 1.200000 Total energy: -258.964993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.964993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.964993 (E_RNA) where: Base-Base interactions energy: -121.625 where: short stacking energy: -88.761 Base-Backbone interact. energy: -1.503 local terms energy: -135.836994 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -7.682 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -245.197777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.197777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.197777 (E_RNA) where: Base-Base interactions energy: -114.350 where: short stacking energy: -97.792 Base-Backbone interact. energy: -1.554 local terms energy: -129.293634 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -263.358204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.358204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.358204 (E_RNA) where: Base-Base interactions energy: -114.954 where: short stacking energy: -66.337 Base-Backbone interact. energy: -0.911 local terms energy: -147.493178 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -4.270 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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -228.717282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.717282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.717282 (E_RNA) where: Base-Base interactions energy: -102.242 where: short stacking energy: -76.166 Base-Backbone interact. energy: -1.968 local terms energy: -124.506956 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: 11.593 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -782.698582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.698582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.698582 (E_RNA) where: Base-Base interactions energy: -518.605 where: short stacking energy: -237.751 Base-Backbone interact. energy: 0.011 local terms energy: -264.104079 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -72.603 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -741.174144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.174144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.174144 (E_RNA) where: Base-Base interactions energy: -498.763 where: short stacking energy: -206.914 Base-Backbone interact. energy: -2.790 local terms energy: -239.621366 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -66.247 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -698.594121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.594121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.594121 (E_RNA) where: Base-Base interactions energy: -472.217 where: short stacking energy: -209.794 Base-Backbone interact. energy: -4.144 local terms energy: -222.233013 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -57.412 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: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -684.142053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.142053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.142053 (E_RNA) where: Base-Base interactions energy: -466.009 where: short stacking energy: -198.962 Base-Backbone interact. energy: -0.696 local terms energy: -217.437474 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -57.482 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -620.813992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.813992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.813992 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -191.413 Base-Backbone interact. energy: -3.298 local terms energy: -200.873588 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -48.884 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -425.658734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.658734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.658734 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -126.726 Base-Backbone interact. energy: -0.794 local terms energy: -162.951812 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -17.716 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -252.329586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.329586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.329586 (E_RNA) where: Base-Base interactions energy: -116.067 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.364 local terms energy: -135.897740 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -15.387 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -261.470130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.470130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.470130 (E_RNA) where: Base-Base interactions energy: -108.656 where: short stacking energy: -77.815 Base-Backbone interact. energy: 0.147 local terms energy: -152.961099 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -11.361 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: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -262.336409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.336409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.336409 (E_RNA) where: Base-Base interactions energy: -143.502 where: short stacking energy: -77.601 Base-Backbone interact. energy: 0.868 local terms energy: -119.702618 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -3.877 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -205.316974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.316974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.316974 (E_RNA) where: Base-Base interactions energy: -84.194 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.796 local terms energy: -120.326671 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -1.811 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -782.282823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.282823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.282823 (E_RNA) where: Base-Base interactions energy: -539.653 where: short stacking energy: -238.260 Base-Backbone interact. energy: -1.426 local terms energy: -241.203312 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -68.937 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: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -736.567884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.567884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.567884 (E_RNA) where: Base-Base interactions energy: -504.730 where: short stacking energy: -215.282 Base-Backbone interact. energy: -1.488 local terms energy: -230.349990 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -63.731 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -718.464482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.464482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.464482 (E_RNA) where: Base-Base interactions energy: -507.989 where: short stacking energy: -219.722 Base-Backbone interact. energy: -0.254 local terms energy: -210.221496 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.016 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -679.398141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.398141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.398141 (E_RNA) where: Base-Base interactions energy: -472.138 where: short stacking energy: -202.446 Base-Backbone interact. energy: -1.626 local terms energy: -205.634148 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -53.486 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -621.188412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.188412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.188412 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -186.562 Base-Backbone interact. energy: -0.181 local terms energy: -201.507446 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -43.768 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -440.287531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.287531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.287531 (E_RNA) where: Base-Base interactions energy: -272.031 where: short stacking energy: -132.317 Base-Backbone interact. energy: 0.720 local terms energy: -168.977049 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -17.814 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -335.366746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.366746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.366746 (E_RNA) where: Base-Base interactions energy: -168.336 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.261 local terms energy: -166.770302 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -21.240 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -242.645186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.645186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.645186 (E_RNA) where: Base-Base interactions energy: -99.617 where: short stacking energy: -94.142 Base-Backbone interact. energy: 0.710 local terms energy: -143.738902 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -10.758 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -272.873347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.873347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.873347 (E_RNA) where: Base-Base interactions energy: -150.130 where: short stacking energy: -65.602 Base-Backbone interact. energy: -1.935 local terms energy: -120.808185 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: 4.319 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -219.186266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.186266 (E_RNA) where: Base-Base interactions energy: -86.417 where: short stacking energy: -60.368 Base-Backbone interact. energy: -0.459 local terms energy: -132.310439 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: 0.342 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: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -764.106249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.106249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.106249 (E_RNA) where: Base-Base interactions energy: -505.256 where: short stacking energy: -222.134 Base-Backbone interact. energy: -1.446 local terms energy: -257.403308 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -70.703 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -747.140480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.140480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.140480 (E_RNA) where: Base-Base interactions energy: -509.430 where: short stacking energy: -225.881 Base-Backbone interact. energy: 0.211 local terms energy: -237.921537 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -711.187185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.187185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.187185 (E_RNA) where: Base-Base interactions energy: -474.759 where: short stacking energy: -201.278 Base-Backbone interact. energy: -1.760 local terms energy: -234.668391 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -62.805 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -612.525884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.525884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.525884 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -181.818 Base-Backbone interact. energy: -0.286 local terms energy: -215.536880 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -45.955 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -622.292991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.292991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.292991 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -189.529 Base-Backbone interact. energy: 0.953 local terms energy: -207.769446 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -55.308 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -445.338904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.338904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.338904 (E_RNA) where: Base-Base interactions energy: -263.848 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.532 local terms energy: -180.959609 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -29.464 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: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -354.444305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.444305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.444305 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -104.784 Base-Backbone interact. energy: -1.425 local terms energy: -170.200669 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -21.195 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -359.377757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.377757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.377757 (E_RNA) where: Base-Base interactions energy: -208.695 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.484 local terms energy: -150.198661 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -12.428 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -223.066008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.066008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.066008 (E_RNA) where: Base-Base interactions energy: -83.611 where: short stacking energy: -77.251 Base-Backbone interact. energy: 1.318 local terms energy: -140.773058 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -9.299 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -194.256863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.256863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.256863 (E_RNA) where: Base-Base interactions energy: -58.130 where: short stacking energy: -42.834 Base-Backbone interact. energy: -1.497 local terms energy: -134.629290 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: 4.300 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -773.208128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.208128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.208128 (E_RNA) where: Base-Base interactions energy: -514.562 where: short stacking energy: -224.922 Base-Backbone interact. energy: -0.388 local terms energy: -258.257314 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -66.748 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -734.530791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.530791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.530791 (E_RNA) where: Base-Base interactions energy: -504.324 where: short stacking energy: -223.622 Base-Backbone interact. energy: 0.588 local terms energy: -230.794233 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -60.673 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -702.543684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.543684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.543684 (E_RNA) where: Base-Base interactions energy: -478.361 where: short stacking energy: -214.286 Base-Backbone interact. energy: -1.476 local terms energy: -222.705910 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -61.552 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -602.232618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.232618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.232618 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.965 local terms energy: -212.355087 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -25.201 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -636.546267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.546267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.546267 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -197.404 Base-Backbone interact. energy: -1.855 local terms energy: -189.211476 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -49.724 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -460.920041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.920041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.920041 (E_RNA) where: Base-Base interactions energy: -283.100 where: short stacking energy: -146.046 Base-Backbone interact. energy: 1.386 local terms energy: -179.205795 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -26.500 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -425.507054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.507054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.507054 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -135.490 Base-Backbone interact. energy: 0.258 local terms energy: -163.606625 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -29.383 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -314.278476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.278476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.278476 (E_RNA) where: Base-Base interactions energy: -167.567 where: short stacking energy: -99.181 Base-Backbone interact. energy: 0.678 local terms energy: -147.389334 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -9.750 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: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -218.027458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.027458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.027458 (E_RNA) where: Base-Base interactions energy: -94.044 where: short stacking energy: -58.316 Base-Backbone interact. energy: 0.287 local terms energy: -124.270719 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: 1.407 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -190.637613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.637613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.637613 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -56.654 Base-Backbone interact. energy: -0.296 local terms energy: -121.836806 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -23.857 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -782.238333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.238333 (E_RNA) where: Base-Base interactions energy: -521.716 where: short stacking energy: -229.511 Base-Backbone interact. energy: 1.311 local terms energy: -261.832909 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -73.245 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -733.325220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.325220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.325220 (E_RNA) where: Base-Base interactions energy: -493.937 where: short stacking energy: -223.743 Base-Backbone interact. energy: -0.582 local terms energy: -238.806075 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -64.685 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -710.071071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.071071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.071071 (E_RNA) where: Base-Base interactions energy: -468.725 where: short stacking energy: -210.102 Base-Backbone interact. energy: -0.889 local terms energy: -240.457211 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -63.618 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: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -653.640781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.640781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.640781 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -183.810 Base-Backbone interact. energy: -1.684 local terms energy: -219.109086 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -57.713 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -581.604992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.604992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604992 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -178.420 Base-Backbone interact. energy: -2.390 local terms energy: -185.684721 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -42.001 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -437.696469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.696469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.696469 (E_RNA) where: Base-Base interactions energy: -256.058 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.428 local terms energy: -181.210556 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -27.396 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -454.765297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.765297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.765297 (E_RNA) where: Base-Base interactions energy: -279.905 where: short stacking energy: -141.380 Base-Backbone interact. energy: -0.364 local terms energy: -174.496674 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -32.714 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -372.360790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.360790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.360790 (E_RNA) where: Base-Base interactions energy: -193.594 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.617 local terms energy: -178.149311 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -22.504 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -234.508782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.508782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.508782 (E_RNA) where: Base-Base interactions energy: -108.674 where: short stacking energy: -69.983 Base-Backbone interact. energy: 0.040 local terms energy: -125.874323 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: 2.409 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -196.582226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.582226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.582226 (E_RNA) where: Base-Base interactions energy: -71.583 where: short stacking energy: -65.861 Base-Backbone interact. energy: -0.917 local terms energy: -124.082888 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -5.607 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -783.082289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.082289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.082289 (E_RNA) where: Base-Base interactions energy: -544.173 where: short stacking energy: -239.111 Base-Backbone interact. energy: -1.873 local terms energy: -237.036814 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -66.547 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -728.082546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.082546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.082546 (E_RNA) where: Base-Base interactions energy: -485.470 where: short stacking energy: -230.332 Base-Backbone interact. energy: -3.015 local terms energy: -239.597603 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -65.170 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: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -683.116772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.116772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.116772 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -198.554 Base-Backbone interact. energy: -1.728 local terms energy: -224.923371 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -54.826 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -718.547040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.547040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.547040 (E_RNA) where: Base-Base interactions energy: -497.133 where: short stacking energy: -203.114 Base-Backbone interact. energy: -1.380 local terms energy: -220.034557 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -55.505 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -594.661068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661068 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.890 local terms energy: -188.003474 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -43.149 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: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -439.461230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.461230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.461230 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.533 local terms energy: -177.442044 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -29.972 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -392.431441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.431441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.431441 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -116.383 Base-Backbone interact. energy: 0.499 local terms energy: -175.216346 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -32.684 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -437.397467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.397467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.397467 (E_RNA) where: Base-Base interactions energy: -270.874 where: short stacking energy: -118.200 Base-Backbone interact. energy: 1.248 local terms energy: -167.771120 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -26.799 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -234.227498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.227498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.227498 (E_RNA) where: Base-Base interactions energy: -87.547 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.587 local terms energy: -146.093285 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -10.543 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: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -222.898826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.898826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.898826 (E_RNA) where: Base-Base interactions energy: -102.101 where: short stacking energy: -71.167 Base-Backbone interact. energy: -1.510 local terms energy: -119.288656 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -3.392 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -787.096895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.096895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.096895 (E_RNA) where: Base-Base interactions energy: -535.960 where: short stacking energy: -233.146 Base-Backbone interact. energy: -0.434 local terms energy: -250.702293 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -76.592 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -697.788663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.788663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.788663 (E_RNA) where: Base-Base interactions energy: -476.996 where: short stacking energy: -204.242 Base-Backbone interact. energy: -2.241 local terms energy: -218.551458 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -58.618 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: 275 Temperature: 1.000000 Total energy: -730.448739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.448739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.448739 (E_RNA) where: Base-Base interactions energy: -495.706 where: short stacking energy: -227.992 Base-Backbone interact. energy: 1.758 local terms energy: -236.501474 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -63.570 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -702.305498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.305498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.305498 (E_RNA) where: Base-Base interactions energy: -470.883 where: short stacking energy: -211.687 Base-Backbone interact. energy: -0.399 local terms energy: -231.024199 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -62.131 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -589.859751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.859751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859751 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -176.243 Base-Backbone interact. energy: -3.128 local terms energy: -202.407742 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -40.691 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -453.834825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.834825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.834825 (E_RNA) where: Base-Base interactions energy: -268.465 where: short stacking energy: -148.751 Base-Backbone interact. energy: -1.031 local terms energy: -184.338768 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -36.534 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -447.911312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.911312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.911312 (E_RNA) where: Base-Base interactions energy: -255.311 where: short stacking energy: -124.970 Base-Backbone interact. energy: -1.365 local terms energy: -191.235433 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -30.583 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -476.050669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.050669 (E_RNA) where: Base-Base interactions energy: -311.377 where: short stacking energy: -146.314 Base-Backbone interact. energy: 1.826 local terms energy: -166.499956 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -28.348 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: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -219.453959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.453959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.453959 (E_RNA) where: Base-Base interactions energy: -79.080 where: short stacking energy: -67.358 Base-Backbone interact. energy: -1.205 local terms energy: -139.169320 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -8.198 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -197.422905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.422905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.422905 (E_RNA) where: Base-Base interactions energy: -71.048 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.860 local terms energy: -125.515195 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.162 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -779.317697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.317697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.317697 (E_RNA) where: Base-Base interactions energy: -520.402 where: short stacking energy: -224.427 Base-Backbone interact. energy: -3.171 local terms energy: -255.744229 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -72.888 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: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -683.674035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.674035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.674035 (E_RNA) where: Base-Base interactions energy: -458.641 where: short stacking energy: -207.437 Base-Backbone interact. energy: -0.845 local terms energy: -224.188489 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -30.713 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -720.221066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.221066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.221066 (E_RNA) where: Base-Base interactions energy: -486.633 where: short stacking energy: -224.809 Base-Backbone interact. energy: -0.468 local terms energy: -233.119939 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -60.398 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -707.113159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.113159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.113159 (E_RNA) where: Base-Base interactions energy: -478.358 where: short stacking energy: -212.832 Base-Backbone interact. energy: -1.321 local terms energy: -227.433558 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -60.794 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -591.688447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.688447 (E_RNA) where: Base-Base interactions energy: -392.058 where: short stacking energy: -163.944 Base-Backbone interact. energy: 0.279 local terms energy: -199.909437 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -46.710 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -412.539587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.539587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.539587 (E_RNA) where: Base-Base interactions energy: -238.463 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.749 local terms energy: -173.327625 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -16.382 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -458.923194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.923194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.923194 (E_RNA) where: Base-Base interactions energy: -290.947 where: short stacking energy: -136.915 Base-Backbone interact. energy: 1.384 local terms energy: -169.360895 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -28.670 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -367.367066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.367066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.367066 (E_RNA) where: Base-Base interactions energy: -210.346 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.660 local terms energy: -156.360532 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -18.330 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -220.876575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.876575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.876575 (E_RNA) where: Base-Base interactions energy: -83.263 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.692 local terms energy: -136.921700 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -5.890 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -197.199141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199141 (E_RNA) where: Base-Base interactions energy: -88.504 where: short stacking energy: -77.358 Base-Backbone interact. energy: 0.068 local terms energy: -108.762948 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -0.891 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -773.413968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.413968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.413968 (E_RNA) where: Base-Base interactions energy: -516.577 where: short stacking energy: -224.819 Base-Backbone interact. energy: -0.610 local terms energy: -256.226889 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -70.093 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -733.571241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.571241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.571241 (E_RNA) where: Base-Base interactions energy: -507.136 where: short stacking energy: -223.572 Base-Backbone interact. energy: -0.400 local terms energy: -226.036142 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -57.864 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -655.612913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.612913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.612913 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -205.417 Base-Backbone interact. energy: -0.308 local terms energy: -230.724129 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -57.892 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -706.438694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.438694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.438694 (E_RNA) where: Base-Base interactions energy: -496.396 where: short stacking energy: -213.742 Base-Backbone interact. energy: -1.482 local terms energy: -208.560856 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -61.175 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -581.043331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.043331 (E_RNA) where: Base-Base interactions energy: -379.197 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.797 local terms energy: -201.049832 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -46.219 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -469.476925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.476925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.476925 (E_RNA) where: Base-Base interactions energy: -291.456 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.057 local terms energy: -177.963965 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -33.841 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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -437.924793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.924793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.924793 (E_RNA) where: Base-Base interactions energy: -273.753 where: short stacking energy: -134.697 Base-Backbone interact. energy: -1.580 local terms energy: -162.591732 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -22.439 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -386.320296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.320296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.320296 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.977 local terms energy: -153.359622 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -13.861 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -247.038638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.038638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.038638 (E_RNA) where: Base-Base interactions energy: -135.174 where: short stacking energy: -85.427 Base-Backbone interact. energy: -1.150 local terms energy: -110.714572 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: 3.713 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -214.782178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.782178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.782178 (E_RNA) where: Base-Base interactions energy: -88.806 where: short stacking energy: -63.637 Base-Backbone interact. energy: 0.992 local terms energy: -126.968487 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: 5.643 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -773.870688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.870688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.870688 (E_RNA) where: Base-Base interactions energy: -532.577 where: short stacking energy: -236.774 Base-Backbone interact. energy: -0.893 local terms energy: -240.400946 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -63.300 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -743.026539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.026539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.026539 (E_RNA) where: Base-Base interactions energy: -505.710 where: short stacking energy: -224.219 Base-Backbone interact. energy: -0.810 local terms energy: -236.506311 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -57.133 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -717.918883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.918883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.918883 (E_RNA) where: Base-Base interactions energy: -471.382 where: short stacking energy: -204.825 Base-Backbone interact. energy: -1.137 local terms energy: -245.400052 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -68.465 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -654.135863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.135863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.135863 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -186.189 Base-Backbone interact. energy: -0.519 local terms energy: -207.555722 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -45.040 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -598.227077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227077 (E_RNA) where: Base-Base interactions energy: -404.779 where: short stacking energy: -181.786 Base-Backbone interact. energy: -1.895 local terms energy: -191.553302 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -48.451 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -468.121692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.121692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.121692 (E_RNA) where: Base-Base interactions energy: -278.712 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.443 local terms energy: -188.966421 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -37.299 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -385.941716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.941716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.941716 (E_RNA) where: Base-Base interactions energy: -210.332 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.360 local terms energy: -175.249838 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -22.503 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -389.594256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.594256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594256 (E_RNA) where: Base-Base interactions energy: -236.436 where: short stacking energy: -117.561 Base-Backbone interact. energy: 1.812 local terms energy: -154.969858 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -24.607 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -219.968526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.968526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.968526 (E_RNA) where: Base-Base interactions energy: -94.593 where: short stacking energy: -70.059 Base-Backbone interact. energy: 2.603 local terms energy: -127.977823 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: 8.864 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: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -211.853319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.853319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.853319 (E_RNA) where: Base-Base interactions energy: -77.361 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.399 local terms energy: -134.093448 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -4.440 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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -780.630906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.630906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.630906 (E_RNA) where: Base-Base interactions energy: -529.425 where: short stacking energy: -230.830 Base-Backbone interact. energy: -0.671 local terms energy: -250.534717 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -67.618 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -735.506869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.506869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.506869 (E_RNA) where: Base-Base interactions energy: -497.581 where: short stacking energy: -221.892 Base-Backbone interact. energy: -1.659 local terms energy: -236.266776 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -58.567 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: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -709.796329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.796329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.796329 (E_RNA) where: Base-Base interactions energy: -478.742 where: short stacking energy: -222.444 Base-Backbone interact. energy: 0.816 local terms energy: -231.869638 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -65.844 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -628.529084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.529084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.529084 (E_RNA) where: Base-Base interactions energy: -416.093 where: short stacking energy: -186.522 Base-Backbone interact. energy: -1.048 local terms energy: -211.387445 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.667 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -619.970505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.970505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.970505 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -181.834 Base-Backbone interact. energy: -1.694 local terms energy: -208.986277 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -48.890 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -490.012123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.012123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012123 (E_RNA) where: Base-Base interactions energy: -310.884 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.115 local terms energy: -179.012718 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -37.766 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -399.674644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.674644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.674644 (E_RNA) where: Base-Base interactions energy: -235.590 where: short stacking energy: -124.584 Base-Backbone interact. energy: 0.598 local terms energy: -164.682133 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_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: 279 Temperature: 1.250000 Total energy: -446.881454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.881454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.881454 (E_RNA) where: Base-Base interactions energy: -277.705 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.320 local terms energy: -168.857414 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -23.555 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -215.882708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.882708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.882708 (E_RNA) where: Base-Base interactions energy: -71.697 where: short stacking energy: -71.797 Base-Backbone interact. energy: -1.020 local terms energy: -143.166433 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -9.404 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -218.334762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.334762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.334762 (E_RNA) where: Base-Base interactions energy: -81.432 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.846 local terms energy: -136.057504 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -8.032 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -775.389908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.389908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.389908 (E_RNA) where: Base-Base interactions energy: -519.492 where: short stacking energy: -229.418 Base-Backbone interact. energy: -1.010 local terms energy: -254.887284 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -68.506 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -720.884417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.884417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.884417 (E_RNA) where: Base-Base interactions energy: -477.920 where: short stacking energy: -225.321 Base-Backbone interact. energy: -0.092 local terms energy: -242.872090 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -59.654 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: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -716.566074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.566074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.566074 (E_RNA) where: Base-Base interactions energy: -485.424 where: short stacking energy: -216.222 Base-Backbone interact. energy: -0.420 local terms energy: -230.721807 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -29.406 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -642.082868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.082868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.082868 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.337 local terms energy: -213.095188 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -49.925 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.286035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286035 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.420 local terms energy: -200.879051 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -41.256 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -521.844794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.844794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.844794 (E_RNA) where: Base-Base interactions energy: -321.569 where: short stacking energy: -139.765 Base-Backbone interact. energy: -1.269 local terms energy: -199.006514 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -32.651 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -469.579438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.579438 (E_RNA) where: Base-Base interactions energy: -286.596 where: short stacking energy: -139.103 Base-Backbone interact. energy: -2.855 local terms energy: -180.128447 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -29.546 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -396.557980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.557980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.557980 (E_RNA) where: Base-Base interactions energy: -231.752 where: short stacking energy: -123.704 Base-Backbone interact. energy: -0.791 local terms energy: -164.015526 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -20.516 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -203.016959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.016959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.016959 (E_RNA) where: Base-Base interactions energy: -80.726 where: short stacking energy: -71.933 Base-Backbone interact. energy: 1.685 local terms energy: -123.975252 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -3.793 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -212.927357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.927357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.927357 (E_RNA) where: Base-Base interactions energy: -88.644 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.686 local terms energy: -123.597577 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -5.118 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -775.820874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.820874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.820874 (E_RNA) where: Base-Base interactions energy: -538.471 where: short stacking energy: -229.802 Base-Backbone interact. energy: -0.453 local terms energy: -236.896941 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -68.164 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -746.063158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.063158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.063158 (E_RNA) where: Base-Base interactions energy: -500.698 where: short stacking energy: -224.052 Base-Backbone interact. energy: -1.090 local terms energy: -244.275026 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -71.313 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -713.412875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.412875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.412875 (E_RNA) where: Base-Base interactions energy: -490.627 where: short stacking energy: -208.486 Base-Backbone interact. energy: 1.069 local terms energy: -223.854823 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -52.526 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -631.310044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.310044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.310044 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -182.063 Base-Backbone interact. energy: -0.412 local terms energy: -234.412772 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -30.145 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: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -625.835985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.835985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.835985 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -177.454 Base-Backbone interact. energy: -0.553 local terms energy: -206.069518 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -50.672 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -532.912950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.912950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.912950 (E_RNA) where: Base-Base interactions energy: -360.864 where: short stacking energy: -145.120 Base-Backbone interact. energy: -1.137 local terms energy: -170.911203 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -29.808 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -491.420493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.420493 (E_RNA) where: Base-Base interactions energy: -301.487 where: short stacking energy: -136.423 Base-Backbone interact. energy: -1.394 local terms energy: -188.540072 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -35.606 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -248.957581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.957581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.957581 (E_RNA) where: Base-Base interactions energy: -97.969 where: short stacking energy: -93.338 Base-Backbone interact. energy: 0.514 local terms energy: -151.503308 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -11.042 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -218.096842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.096842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.096842 (E_RNA) where: Base-Base interactions energy: -110.116 where: short stacking energy: -68.052 Base-Backbone interact. energy: 1.032 local terms energy: -109.012762 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -1.861 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -188.961310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.961310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.961310 (E_RNA) where: Base-Base interactions energy: -89.557 where: short stacking energy: -58.641 Base-Backbone interact. energy: 0.607 local terms energy: -100.011159 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: 8.314 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -774.066782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.066782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.066782 (E_RNA) where: Base-Base interactions energy: -539.788 where: short stacking energy: -235.201 Base-Backbone interact. energy: -0.919 local terms energy: -233.359879 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -61.726 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -754.336342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.336342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.336342 (E_RNA) where: Base-Base interactions energy: -510.578 where: short stacking energy: -224.747 Base-Backbone interact. energy: -2.451 local terms energy: -241.307634 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -34.476 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: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -694.661425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.661425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.661425 (E_RNA) where: Base-Base interactions energy: -480.147 where: short stacking energy: -206.473 Base-Backbone interact. energy: -0.716 local terms energy: -213.798766 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -55.638 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -646.337033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.337033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.337033 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -186.056 Base-Backbone interact. energy: 1.103 local terms energy: -217.264215 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -52.133 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -603.471557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.471557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471557 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -178.375 Base-Backbone interact. energy: -0.853 local terms energy: -183.678280 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -39.817 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -551.854784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854784 (E_RNA) where: Base-Base interactions energy: -357.016 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.496 local terms energy: -194.343649 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -38.063 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: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -493.885988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885988 (E_RNA) where: Base-Base interactions energy: -325.427 where: short stacking energy: -143.558 Base-Backbone interact. energy: 1.552 local terms energy: -170.010861 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -29.233 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -245.366555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.366555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.366555 (E_RNA) where: Base-Base interactions energy: -93.764 where: short stacking energy: -58.648 Base-Backbone interact. energy: 0.343 local terms energy: -151.945461 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -7.825 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -218.598556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.598556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.598556 (E_RNA) where: Base-Base interactions energy: -76.999 where: short stacking energy: -58.132 Base-Backbone interact. energy: -0.808 local terms energy: -140.791194 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: 5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -194.173274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.173274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.173274 (E_RNA) where: Base-Base interactions energy: -76.157 where: short stacking energy: -54.859 Base-Backbone interact. energy: 1.033 local terms energy: -119.049344 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: 7.855 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -766.305407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.305407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.305407 (E_RNA) where: Base-Base interactions energy: -525.867 where: short stacking energy: -227.981 Base-Backbone interact. energy: -0.391 local terms energy: -240.047304 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -62.388 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -713.675787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.675787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.675787 (E_RNA) where: Base-Base interactions energy: -478.483 where: short stacking energy: -212.613 Base-Backbone interact. energy: -0.695 local terms energy: -234.497346 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -56.632 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -724.179787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.179787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.179787 (E_RNA) where: Base-Base interactions energy: -485.167 where: short stacking energy: -226.052 Base-Backbone interact. energy: 1.333 local terms energy: -240.345726 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -68.996 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -654.235332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.235332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.235332 (E_RNA) where: Base-Base interactions energy: -445.765 where: short stacking energy: -178.747 Base-Backbone interact. energy: -1.454 local terms energy: -207.016493 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -40.117 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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -621.465892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.465892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.465892 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -195.536 Base-Backbone interact. energy: 0.431 local terms energy: -209.192370 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -51.438 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -563.842678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.842678 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -166.200 Base-Backbone interact. energy: -1.063 local terms energy: -186.626326 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -42.136 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -492.713429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.713429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.713429 (E_RNA) where: Base-Base interactions energy: -311.331 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.418 local terms energy: -180.963915 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -31.880 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -217.317093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.317093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.317093 (E_RNA) where: Base-Base interactions energy: -87.720 where: short stacking energy: -76.175 Base-Backbone interact. energy: -1.219 local terms energy: -128.377915 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: 1.832 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -228.656010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.656010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.656010 (E_RNA) where: Base-Base interactions energy: -96.979 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.401 local terms energy: -131.276111 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -2.955 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -224.374276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.374276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.374276 (E_RNA) where: Base-Base interactions energy: -96.863 where: short stacking energy: -66.626 Base-Backbone interact. energy: -1.765 local terms energy: -125.746259 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -2.175 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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -768.110124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.110124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.110124 (E_RNA) where: Base-Base interactions energy: -527.880 where: short stacking energy: -233.952 Base-Backbone interact. energy: -0.993 local terms energy: -239.237539 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -67.320 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -709.628576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.628576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.628576 (E_RNA) where: Base-Base interactions energy: -491.983 where: short stacking energy: -210.830 Base-Backbone interact. energy: 0.928 local terms energy: -218.573234 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -51.392 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -722.486957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.486957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.486957 (E_RNA) where: Base-Base interactions energy: -495.707 where: short stacking energy: -217.986 Base-Backbone interact. energy: -2.290 local terms energy: -224.489993 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -60.622 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: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -622.068299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.068299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.068299 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -187.380 Base-Backbone interact. energy: -1.947 local terms energy: -207.617094 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -50.853 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -629.670204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.670204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.670204 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -193.753 Base-Backbone interact. energy: -2.737 local terms energy: -209.877523 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -57.006 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -567.145094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.145094 (E_RNA) where: Base-Base interactions energy: -356.131 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.621 local terms energy: -210.392841 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -46.597 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -548.849560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849560 (E_RNA) where: Base-Base interactions energy: -368.403 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.880 local terms energy: -179.566946 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -37.743 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -247.541374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.541374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.541374 (E_RNA) where: Base-Base interactions energy: -98.729 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.580 local terms energy: -148.232890 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -10.722 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -241.079810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.079810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.079810 (E_RNA) where: Base-Base interactions energy: -99.943 where: short stacking energy: -73.047 Base-Backbone interact. energy: -0.889 local terms energy: -140.247882 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -2.908 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -200.579896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.579896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.579896 (E_RNA) where: Base-Base interactions energy: -71.021 where: short stacking energy: -70.830 Base-Backbone interact. energy: -0.351 local terms energy: -129.207827 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -15.965 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: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -771.557353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.557353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.557353 (E_RNA) where: Base-Base interactions energy: -529.616 where: short stacking energy: -220.688 Base-Backbone interact. energy: -0.103 local terms energy: -241.838923 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -64.823 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -732.331616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.331616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.331616 (E_RNA) where: Base-Base interactions energy: -499.193 where: short stacking energy: -211.924 Base-Backbone interact. energy: -1.989 local terms energy: -231.149343 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -54.338 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -718.657063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.657063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.657063 (E_RNA) where: Base-Base interactions energy: -478.730 where: short stacking energy: -222.800 Base-Backbone interact. energy: -0.530 local terms energy: -239.397256 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -60.736 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -650.781296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.781296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.781296 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -198.289 Base-Backbone interact. energy: -1.861 local terms energy: -212.474435 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -53.997 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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -612.218363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.218363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.218363 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -182.739 Base-Backbone interact. energy: -1.848 local terms energy: -201.693059 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -48.447 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -561.160237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.160237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160237 (E_RNA) where: Base-Base interactions energy: -369.843 where: short stacking energy: -171.296 Base-Backbone interact. energy: 0.011 local terms energy: -191.328908 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -44.705 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -530.972279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.972279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.972279 (E_RNA) where: Base-Base interactions energy: -350.557 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.841 local terms energy: -179.574965 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -41.121 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -231.611504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.611504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.611504 (E_RNA) where: Base-Base interactions energy: -102.995 where: short stacking energy: -99.246 Base-Backbone interact. energy: -1.344 local terms energy: -127.272935 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: 2.331 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -215.714258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714258 (E_RNA) where: Base-Base interactions energy: -64.192 where: short stacking energy: -61.614 Base-Backbone interact. energy: -1.326 local terms energy: -150.196605 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -5.407 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -203.939420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.939420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.939420 (E_RNA) where: Base-Base interactions energy: -78.400 where: short stacking energy: -63.969 Base-Backbone interact. energy: -1.068 local terms energy: -124.471236 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -13.412 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: 286 Temperature: 0.900000 Total energy: -768.444221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.444221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.444221 (E_RNA) where: Base-Base interactions energy: -526.588 where: short stacking energy: -221.935 Base-Backbone interact. energy: -0.438 local terms energy: -241.418994 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -64.345 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -723.622835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.622835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.622835 (E_RNA) where: Base-Base interactions energy: -498.987 where: short stacking energy: -213.180 Base-Backbone interact. energy: 0.176 local terms energy: -224.812107 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -57.784 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: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -710.953700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.953700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.953700 (E_RNA) where: Base-Base interactions energy: -479.265 where: short stacking energy: -205.466 Base-Backbone interact. energy: 1.045 local terms energy: -232.734076 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -62.560 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -639.115844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.115844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.115844 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -183.916 Base-Backbone interact. energy: 0.626 local terms energy: -215.182589 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -49.504 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -568.140328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140328 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -178.527 Base-Backbone interact. energy: -0.994 local terms energy: -195.726103 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -43.297 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -594.778353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778353 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -149.688 Base-Backbone interact. energy: -2.862 local terms energy: -199.274911 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -43.908 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: 286 Temperature: 1.200000 Total energy: -519.951551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951551 (E_RNA) where: Base-Base interactions energy: -327.839 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.931 local terms energy: -191.181900 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -43.562 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -235.797461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.797461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.797461 (E_RNA) where: Base-Base interactions energy: -90.685 where: short stacking energy: -83.011 Base-Backbone interact. energy: -1.376 local terms energy: -143.736378 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -2.256 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -216.494583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.494583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.494583 (E_RNA) where: Base-Base interactions energy: -77.901 where: short stacking energy: -58.644 Base-Backbone interact. energy: -0.878 local terms energy: -137.715824 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: 0.615 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -186.504507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.504507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.504507 (E_RNA) where: Base-Base interactions energy: -57.879 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.339 local terms energy: -128.286329 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -2.553 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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -768.108168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.108168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.108168 (E_RNA) where: Base-Base interactions energy: -527.392 where: short stacking energy: -242.961 Base-Backbone interact. energy: -0.598 local terms energy: -240.117676 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -66.719 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -733.793018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.793018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.793018 (E_RNA) where: Base-Base interactions energy: -512.181 where: short stacking energy: -212.871 Base-Backbone interact. energy: -0.209 local terms energy: -221.403474 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -58.403 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -724.545472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.545472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.545472 (E_RNA) where: Base-Base interactions energy: -508.054 where: short stacking energy: -212.385 Base-Backbone interact. energy: -0.682 local terms energy: -215.809444 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -57.763 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: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -636.740207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.740207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.740207 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -182.882 Base-Backbone interact. energy: -1.410 local terms energy: -213.123236 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -46.570 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -585.595081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595081 (E_RNA) where: Base-Base interactions energy: -381.423 where: short stacking energy: -183.265 Base-Backbone interact. energy: -2.120 local terms energy: -202.052630 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.483 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -612.704740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.704740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704740 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.738 local terms energy: -204.965028 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -61.518 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -490.043565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.043565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.043565 (E_RNA) where: Base-Base interactions energy: -303.730 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.323 local terms energy: -185.990603 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -29.704 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -258.549907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.549907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.549907 (E_RNA) where: Base-Base interactions energy: -110.407 where: short stacking energy: -88.271 Base-Backbone interact. energy: -1.421 local terms energy: -146.721542 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -3.428 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -266.130027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.130027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.130027 (E_RNA) where: Base-Base interactions energy: -135.361 where: short stacking energy: -72.040 Base-Backbone interact. energy: 1.736 local terms energy: -132.504918 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: 0.055 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -220.369536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.369536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.369536 (E_RNA) where: Base-Base interactions energy: -79.012 where: short stacking energy: -74.344 Base-Backbone interact. energy: -0.020 local terms energy: -141.337856 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: 2.374 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -778.851243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.851243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.851243 (E_RNA) where: Base-Base interactions energy: -539.139 where: short stacking energy: -230.394 Base-Backbone interact. energy: -1.771 local terms energy: -237.941027 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -69.300 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -732.506263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.506263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.506263 (E_RNA) where: Base-Base interactions energy: -502.591 where: short stacking energy: -214.062 Base-Backbone interact. energy: -0.840 local terms energy: -229.074476 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -60.299 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -734.676602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.676602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.676602 (E_RNA) where: Base-Base interactions energy: -493.896 where: short stacking energy: -203.667 Base-Backbone interact. energy: -0.726 local terms energy: -240.054453 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -65.836 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -623.995314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.995314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.995314 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -187.852 Base-Backbone interact. energy: -0.442 local terms energy: -198.718080 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -46.796 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: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.436989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436989 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -182.071 Base-Backbone interact. energy: -1.229 local terms energy: -197.008524 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -18.875 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -600.154054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154054 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.958 local terms energy: -178.752259 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.444 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: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -485.649241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.649241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.649241 (E_RNA) where: Base-Base interactions energy: -309.682 where: short stacking energy: -141.310 Base-Backbone interact. energy: 1.888 local terms energy: -177.855442 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -26.786 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -239.835776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.835776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.835776 (E_RNA) where: Base-Base interactions energy: -126.796 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.302 local terms energy: -112.738163 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -4.515 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -260.999390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.999390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.999390 (E_RNA) where: Base-Base interactions energy: -120.534 where: short stacking energy: -80.041 Base-Backbone interact. energy: 0.248 local terms energy: -140.713654 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: 0.670 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -210.441174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.441174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.441174 (E_RNA) where: Base-Base interactions energy: -104.609 where: short stacking energy: -68.572 Base-Backbone interact. energy: 1.219 local terms energy: -107.051113 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: 4.871 Dist. restrs. and SS energy: 0.000 (S_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: 289 Temperature: 0.900000 Total energy: -761.382839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.382839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.382839 (E_RNA) where: Base-Base interactions energy: -523.358 where: short stacking energy: -232.679 Base-Backbone interact. energy: -2.978 local terms energy: -235.046956 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: 0.000 (S_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: 289 Temperature: 0.950000 Total energy: -721.402972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.402972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.402972 (E_RNA) where: Base-Base interactions energy: -502.378 where: short stacking energy: -212.765 Base-Backbone interact. energy: -1.291 local terms energy: -217.733471 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -54.010 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -736.082899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.082899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.082899 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -200.929 Base-Backbone interact. energy: -1.088 local terms energy: -238.895648 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -66.194 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -660.538527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.538527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.538527 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -193.349 Base-Backbone interact. energy: -1.380 local terms energy: -219.216543 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -63.243 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -581.357652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.357652 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.582 local terms energy: -186.965642 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -39.856 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -539.375169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.375169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.375169 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.356 local terms energy: -183.447342 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -44.585 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -544.921816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.921816 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.922 local terms energy: -192.729977 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -40.786 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: 289 Temperature: 1.250000 Total energy: -297.697615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.697615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.697615 (E_RNA) where: Base-Base interactions energy: -140.925 where: short stacking energy: -92.409 Base-Backbone interact. energy: 0.081 local terms energy: -156.853581 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -10.324 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -234.865258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.865258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.865258 (E_RNA) where: Base-Base interactions energy: -84.481 where: short stacking energy: -56.199 Base-Backbone interact. energy: -0.648 local terms energy: -149.736224 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: 0.273 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -196.158613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.158613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.158613 (E_RNA) where: Base-Base interactions energy: -84.237 where: short stacking energy: -63.269 Base-Backbone interact. energy: 2.276 local terms energy: -114.197506 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: 7.874 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: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -772.017920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.017920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.017920 (E_RNA) where: Base-Base interactions energy: -529.493 where: short stacking energy: -232.404 Base-Backbone interact. energy: -0.164 local terms energy: -242.361198 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -72.453 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -718.329192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.329192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.329192 (E_RNA) where: Base-Base interactions energy: -483.365 where: short stacking energy: -215.912 Base-Backbone interact. energy: -0.621 local terms energy: -234.344005 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -56.875 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -713.393847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.393847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.393847 (E_RNA) where: Base-Base interactions energy: -487.238 where: short stacking energy: -208.232 Base-Backbone interact. energy: -0.431 local terms energy: -225.725093 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -61.973 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -674.439147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.439147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.439147 (E_RNA) where: Base-Base interactions energy: -452.489 where: short stacking energy: -190.207 Base-Backbone interact. energy: -1.233 local terms energy: -220.716737 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -60.306 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -593.000046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000046 (E_RNA) where: Base-Base interactions energy: -383.887 where: short stacking energy: -174.062 Base-Backbone interact. energy: -1.622 local terms energy: -207.491616 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -47.804 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -535.002768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.002768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.002768 (E_RNA) where: Base-Base interactions energy: -347.069 where: short stacking energy: -163.884 Base-Backbone interact. energy: 0.886 local terms energy: -188.819622 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -37.802 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -484.464160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.464160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.464160 (E_RNA) where: Base-Base interactions energy: -296.081 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.679 local terms energy: -187.704129 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -37.948 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -296.753951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.753951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.753951 (E_RNA) where: Base-Base interactions energy: -144.589 where: short stacking energy: -98.557 Base-Backbone interact. energy: -1.233 local terms energy: -150.931667 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -5.475 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -231.863888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.863888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.863888 (E_RNA) where: Base-Base interactions energy: -92.555 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.715 local terms energy: -138.593799 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -19.304 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -249.815923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.815923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.815923 (E_RNA) where: Base-Base interactions energy: -107.918 where: short stacking energy: -73.467 Base-Backbone interact. energy: -0.686 local terms energy: -141.211837 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -19.476 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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -763.655722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.655722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.655722 (E_RNA) where: Base-Base interactions energy: -523.732 where: short stacking energy: -215.018 Base-Backbone interact. energy: -1.794 local terms energy: -238.129969 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -63.664 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: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -730.346378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.346378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.346378 (E_RNA) where: Base-Base interactions energy: -499.032 where: short stacking energy: -219.429 Base-Backbone interact. energy: 2.417 local terms energy: -233.731721 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -60.121 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -705.921133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.921133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.921133 (E_RNA) where: Base-Base interactions energy: -487.326 where: short stacking energy: -203.798 Base-Backbone interact. energy: 0.047 local terms energy: -218.641804 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -61.883 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -701.501796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.501796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.501796 (E_RNA) where: Base-Base interactions energy: -474.302 where: short stacking energy: -223.210 Base-Backbone interact. energy: -1.842 local terms energy: -225.357562 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -64.860 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -576.926760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.926760 (E_RNA) where: Base-Base interactions energy: -377.075 where: short stacking energy: -183.605 Base-Backbone interact. energy: -0.450 local terms energy: -199.401737 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -40.568 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: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -505.041648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.041648 (E_RNA) where: Base-Base interactions energy: -318.745 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.169 local terms energy: -186.128253 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -40.479 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -489.070146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.070146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.070146 (E_RNA) where: Base-Base interactions energy: -316.882 where: short stacking energy: -148.019 Base-Backbone interact. energy: 0.446 local terms energy: -172.634016 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -34.197 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -291.189152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.189152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.189152 (E_RNA) where: Base-Base interactions energy: -153.659 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.235 local terms energy: -137.295243 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -8.354 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -256.701814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.701814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.701814 (E_RNA) where: Base-Base interactions energy: -122.085 where: short stacking energy: -72.509 Base-Backbone interact. energy: 0.745 local terms energy: -135.361407 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -17.386 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: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -198.704404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.704404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.704404 (E_RNA) where: Base-Base interactions energy: -69.133 where: short stacking energy: -66.024 Base-Backbone interact. energy: 1.177 local terms energy: -130.748702 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: 8.664 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -779.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.207484 (E_RNA) where: Base-Base interactions energy: -520.503 where: short stacking energy: -231.560 Base-Backbone interact. energy: -0.498 local terms energy: -258.206435 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -70.380 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -723.173778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.173778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.173778 (E_RNA) where: Base-Base interactions energy: -493.902 where: short stacking energy: -221.990 Base-Backbone interact. energy: 6.003 local terms energy: -235.275119 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -59.923 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -716.580349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.580349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.580349 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -235.829 Base-Backbone interact. energy: -0.200 local terms energy: -235.462024 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -66.850 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -706.408561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.408561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.408561 (E_RNA) where: Base-Base interactions energy: -491.406 where: short stacking energy: -197.849 Base-Backbone interact. energy: -0.988 local terms energy: -214.014293 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -55.735 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: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -577.088656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088656 (E_RNA) where: Base-Base interactions energy: -384.780 where: short stacking energy: -182.057 Base-Backbone interact. energy: 0.215 local terms energy: -192.523606 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -30.480 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: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -517.313981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.313981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.313981 (E_RNA) where: Base-Base interactions energy: -352.743 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.382 local terms energy: -164.188644 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -39.852 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -475.803829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.803829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.803829 (E_RNA) where: Base-Base interactions energy: -300.541 where: short stacking energy: -124.752 Base-Backbone interact. energy: -1.374 local terms energy: -173.889419 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -18.290 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -294.868931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.868931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.868931 (E_RNA) where: Base-Base interactions energy: -140.775 where: short stacking energy: -82.408 Base-Backbone interact. energy: 1.502 local terms energy: -155.595666 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -8.557 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -302.744702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.744702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.744702 (E_RNA) where: Base-Base interactions energy: -150.805 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.790 local terms energy: -151.150445 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -27.780 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -197.377688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.377688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.377688 (E_RNA) where: Base-Base interactions energy: -58.647 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.816 local terms energy: -137.914817 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -14.825 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -775.412603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.412603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.412603 (E_RNA) where: Base-Base interactions energy: -537.427 where: short stacking energy: -222.449 Base-Backbone interact. energy: -1.821 local terms energy: -236.164280 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -63.331 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -716.982144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.982144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.982144 (E_RNA) where: Base-Base interactions energy: -469.140 where: short stacking energy: -196.662 Base-Backbone interact. energy: -1.180 local terms energy: -246.662392 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -60.013 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -718.521367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.521367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.521367 (E_RNA) where: Base-Base interactions energy: -486.832 where: short stacking energy: -222.464 Base-Backbone interact. energy: 1.360 local terms energy: -233.049692 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -31.068 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -711.653804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.653804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.653804 (E_RNA) where: Base-Base interactions energy: -493.193 where: short stacking energy: -217.732 Base-Backbone interact. energy: -0.359 local terms energy: -218.101962 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -67.477 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: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -572.474470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474470 (E_RNA) where: Base-Base interactions energy: -373.688 where: short stacking energy: -177.220 Base-Backbone interact. energy: -2.412 local terms energy: -196.374653 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -19.722 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -501.776371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.776371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.776371 (E_RNA) where: Base-Base interactions energy: -326.333 where: short stacking energy: -143.174 Base-Backbone interact. energy: 1.884 local terms energy: -177.327605 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -35.909 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: 293 Temperature: 1.200000 Total energy: -503.839561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.839561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839561 (E_RNA) where: Base-Base interactions energy: -322.100 where: short stacking energy: -160.300 Base-Backbone interact. energy: -1.739 local terms energy: -180.000663 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -42.843 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -300.998266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.998266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.998266 (E_RNA) where: Base-Base interactions energy: -152.872 where: short stacking energy: -86.497 Base-Backbone interact. energy: -1.132 local terms energy: -146.994886 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -28.542 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -239.824467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.824467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.824467 (E_RNA) where: Base-Base interactions energy: -108.290 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.133 local terms energy: -131.401980 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -1.700 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -205.161116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.161116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.161116 (E_RNA) where: Base-Base interactions energy: -83.804 where: short stacking energy: -78.046 Base-Backbone interact. energy: 1.609 local terms energy: -122.966601 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -2.227 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -779.016698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.016698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.016698 (E_RNA) where: Base-Base interactions energy: -537.356 where: short stacking energy: -230.404 Base-Backbone interact. energy: -1.009 local terms energy: -240.651948 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -64.490 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -723.039308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.039308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.039308 (E_RNA) where: Base-Base interactions energy: -489.021 where: short stacking energy: -215.249 Base-Backbone interact. energy: -0.574 local terms energy: -233.444375 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -66.070 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -719.150020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.150020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.150020 (E_RNA) where: Base-Base interactions energy: -484.667 where: short stacking energy: -216.248 Base-Backbone interact. energy: 1.006 local terms energy: -235.488077 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -61.076 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -686.926611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.926611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.926611 (E_RNA) where: Base-Base interactions energy: -458.465 where: short stacking energy: -213.057 Base-Backbone interact. energy: 2.500 local terms energy: -230.962540 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -58.076 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -595.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412574 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -179.143 Base-Backbone interact. energy: 0.097 local terms energy: -207.410698 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -49.075 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -469.497109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.497109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.497109 (E_RNA) where: Base-Base interactions energy: -300.183 where: short stacking energy: -161.284 Base-Backbone interact. energy: -1.228 local terms energy: -168.085784 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -38.171 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: 294 Temperature: 1.200000 Total energy: -415.052789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.052789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.052789 (E_RNA) where: Base-Base interactions energy: -234.543 where: short stacking energy: -128.267 Base-Backbone interact. energy: -1.061 local terms energy: -179.448544 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -19.520 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -329.587923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.587923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.587923 (E_RNA) where: Base-Base interactions energy: -168.901 where: short stacking energy: -104.273 Base-Backbone interact. energy: 0.165 local terms energy: -160.852542 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -18.926 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -237.221356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.221356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.221356 (E_RNA) where: Base-Base interactions energy: -107.018 where: short stacking energy: -82.088 Base-Backbone interact. energy: -1.046 local terms energy: -129.157222 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -2.717 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -194.031198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.031198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.031198 (E_RNA) where: Base-Base interactions energy: -73.044 where: short stacking energy: -53.134 Base-Backbone interact. energy: -0.248 local terms energy: -120.738762 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: 5.194 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -765.357238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.357238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.357238 (E_RNA) where: Base-Base interactions energy: -522.411 where: short stacking energy: -227.743 Base-Backbone interact. energy: -0.354 local terms energy: -242.592522 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -65.030 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: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -735.873267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.873267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.873267 (E_RNA) where: Base-Base interactions energy: -512.113 where: short stacking energy: -216.774 Base-Backbone interact. energy: -1.140 local terms energy: -222.620314 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -62.646 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -687.569974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.569974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.569974 (E_RNA) where: Base-Base interactions energy: -470.375 where: short stacking energy: -198.511 Base-Backbone interact. energy: -0.739 local terms energy: -216.456415 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -23.951 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -653.987664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.987664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.987664 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -203.279 Base-Backbone interact. energy: -0.327 local terms energy: -212.355566 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.815 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -628.587870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.587870 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -197.714 Base-Backbone interact. energy: -0.704 local terms energy: -202.309097 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -53.588 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -454.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.447195 (E_RNA) where: Base-Base interactions energy: -283.464 where: short stacking energy: -129.921 Base-Backbone interact. energy: 0.959 local terms energy: -171.942859 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -27.920 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -419.514341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.514341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.514341 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.360 local terms energy: -175.817311 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -23.230 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -300.388415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.388415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.388415 (E_RNA) where: Base-Base interactions energy: -158.758 where: short stacking energy: -92.093 Base-Backbone interact. energy: -0.736 local terms energy: -140.893950 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -10.690 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -235.507390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.507390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.507390 (E_RNA) where: Base-Base interactions energy: -110.668 where: short stacking energy: -76.065 Base-Backbone interact. energy: -1.549 local terms energy: -123.289660 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -1.634 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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -197.821171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.821171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.821171 (E_RNA) where: Base-Base interactions energy: -69.037 where: short stacking energy: -67.222 Base-Backbone interact. energy: 0.420 local terms energy: -129.203983 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -1.323 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -772.602714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.602714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.602714 (E_RNA) where: Base-Base interactions energy: -516.843 where: short stacking energy: -229.303 Base-Backbone interact. energy: -0.628 local terms energy: -255.131468 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -65.433 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -733.275550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.275550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.275550 (E_RNA) where: Base-Base interactions energy: -501.254 where: short stacking energy: -211.157 Base-Backbone interact. energy: -0.675 local terms energy: -231.346309 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -34.384 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -706.912635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.912635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.912635 (E_RNA) where: Base-Base interactions energy: -478.407 where: short stacking energy: -223.976 Base-Backbone interact. energy: -0.193 local terms energy: -228.312795 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -58.043 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -668.807225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.807225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.807225 (E_RNA) where: Base-Base interactions energy: -466.503 where: short stacking energy: -192.425 Base-Backbone interact. energy: 1.602 local terms energy: -203.906508 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -25.140 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -590.901867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.901867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901867 (E_RNA) where: Base-Base interactions energy: -379.212 where: short stacking energy: -187.927 Base-Backbone interact. energy: -1.585 local terms energy: -210.105106 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -48.931 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -517.296069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.296069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.296069 (E_RNA) where: Base-Base interactions energy: -332.111 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.827 local terms energy: -184.358083 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -37.006 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: 296 Temperature: 1.200000 Total energy: -420.015766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.015766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.015766 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -134.994 Base-Backbone interact. energy: -0.297 local terms energy: -151.387673 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -25.233 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -315.172385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.172385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.172385 (E_RNA) where: Base-Base interactions energy: -160.064 where: short stacking energy: -101.222 Base-Backbone interact. energy: -0.580 local terms energy: -154.528045 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -8.005 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: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -220.268038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.268038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.268038 (E_RNA) where: Base-Base interactions energy: -91.163 where: short stacking energy: -81.404 Base-Backbone interact. energy: -1.445 local terms energy: -127.660127 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -6.366 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -199.548137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.548137 (E_RNA) where: Base-Base interactions energy: -78.820 where: short stacking energy: -64.971 Base-Backbone interact. energy: -1.456 local terms energy: -119.271832 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: 0.595 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -763.719559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.719559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.719559 (E_RNA) where: Base-Base interactions energy: -520.710 where: short stacking energy: -238.825 Base-Backbone interact. energy: -0.656 local terms energy: -242.353090 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -71.881 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: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -731.349708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.349708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.349708 (E_RNA) where: Base-Base interactions energy: -495.328 where: short stacking energy: -219.360 Base-Backbone interact. energy: -0.535 local terms energy: -235.486211 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -66.631 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -713.143434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.143434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.143434 (E_RNA) where: Base-Base interactions energy: -484.978 where: short stacking energy: -213.085 Base-Backbone interact. energy: -1.661 local terms energy: -226.504100 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -54.092 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -676.896413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.896413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.896413 (E_RNA) where: Base-Base interactions energy: -463.286 where: short stacking energy: -199.194 Base-Backbone interact. energy: 0.884 local terms energy: -214.494146 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -53.350 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -602.284527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.284527 (E_RNA) where: Base-Base interactions energy: -389.505 where: short stacking energy: -191.956 Base-Backbone interact. energy: -1.450 local terms energy: -211.329486 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -53.955 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -527.142780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.142780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.142780 (E_RNA) where: Base-Base interactions energy: -335.980 where: short stacking energy: -173.667 Base-Backbone interact. energy: 1.132 local terms energy: -192.294475 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -44.417 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -407.135231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.135231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.135231 (E_RNA) where: Base-Base interactions energy: -249.684 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.144 local terms energy: -157.307302 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -24.444 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -308.582869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.582869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.582869 (E_RNA) where: Base-Base interactions energy: -142.910 where: short stacking energy: -93.405 Base-Backbone interact. energy: -0.663 local terms energy: -165.009700 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -20.542 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -200.240903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.240903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.240903 (E_RNA) where: Base-Base interactions energy: -72.915 where: short stacking energy: -57.096 Base-Backbone interact. energy: 2.412 local terms energy: -129.737640 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: 2.418 Dist. restrs. and SS energy: 0.000 (S_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: 297 Temperature: 1.350000 Total energy: -202.296146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.296146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.296146 (E_RNA) where: Base-Base interactions energy: -76.270 where: short stacking energy: -57.053 Base-Backbone interact. energy: 0.227 local terms energy: -126.253142 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -8.198 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -781.369087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.369087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.369087 (E_RNA) where: Base-Base interactions energy: -536.699 where: short stacking energy: -231.519 Base-Backbone interact. energy: -0.170 local terms energy: -244.500217 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -65.213 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -731.107238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.107238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.107238 (E_RNA) where: Base-Base interactions energy: -503.386 where: short stacking energy: -217.359 Base-Backbone interact. energy: -2.042 local terms energy: -225.679001 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -60.311 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -717.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.366570 (E_RNA) where: Base-Base interactions energy: -496.683 where: short stacking energy: -213.703 Base-Backbone interact. energy: -1.466 local terms energy: -219.217721 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -53.811 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -695.853916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.853916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.853916 (E_RNA) where: Base-Base interactions energy: -470.517 where: short stacking energy: -202.211 Base-Backbone interact. energy: 1.393 local terms energy: -226.730011 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -56.355 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -559.822072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.822072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822072 (E_RNA) where: Base-Base interactions energy: -349.876 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.433 local terms energy: -209.513475 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -40.183 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: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -514.991524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.991524 (E_RNA) where: Base-Base interactions energy: -317.456 where: short stacking energy: -161.712 Base-Backbone interact. energy: 2.003 local terms energy: -199.538912 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -44.304 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -319.878663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.878663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.878663 (E_RNA) where: Base-Base interactions energy: -150.328 where: short stacking energy: -101.720 Base-Backbone interact. energy: 0.192 local terms energy: -169.742650 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -13.155 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -413.332107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.332107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.332107 (E_RNA) where: Base-Base interactions energy: -248.099 where: short stacking energy: -136.505 Base-Backbone interact. energy: 1.760 local terms energy: -166.993464 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -30.167 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -219.456942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.456942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.456942 (E_RNA) where: Base-Base interactions energy: -83.559 where: short stacking energy: -78.898 Base-Backbone interact. energy: -0.130 local terms energy: -135.768680 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -0.578 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -209.261798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.261798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.261798 (E_RNA) where: Base-Base interactions energy: -95.516 where: short stacking energy: -59.900 Base-Backbone interact. energy: -1.280 local terms energy: -112.466164 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.797 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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -767.885991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.885991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.885991 (E_RNA) where: Base-Base interactions energy: -510.946 where: short stacking energy: -238.498 Base-Backbone interact. energy: -0.276 local terms energy: -256.663824 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -73.231 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -732.029835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.029835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.029835 (E_RNA) where: Base-Base interactions energy: -501.795 where: short stacking energy: -215.732 Base-Backbone interact. energy: -0.838 local terms energy: -229.396110 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -60.109 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -699.569783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.569783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.569783 (E_RNA) where: Base-Base interactions energy: -473.214 where: short stacking energy: -198.185 Base-Backbone interact. energy: -1.816 local terms energy: -224.539907 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -57.451 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -682.760308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.760308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.760308 (E_RNA) where: Base-Base interactions energy: -469.823 where: short stacking energy: -198.222 Base-Backbone interact. energy: -1.017 local terms energy: -211.920798 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -58.141 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -571.280169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280169 (E_RNA) where: Base-Base interactions energy: -352.589 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.353 local terms energy: -218.337615 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -40.246 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: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -540.530449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.530449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530449 (E_RNA) where: Base-Base interactions energy: -337.262 where: short stacking energy: -161.801 Base-Backbone interact. energy: 0.035 local terms energy: -203.304228 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -45.765 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: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -288.733013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.733013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.733013 (E_RNA) where: Base-Base interactions energy: -136.492 where: short stacking energy: -94.827 Base-Backbone interact. energy: -0.682 local terms energy: -151.558911 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -4.134 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -386.077339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.077339 (E_RNA) where: Base-Base interactions energy: -212.161 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.805 local terms energy: -173.111079 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -18.007 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -215.797200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.797200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.797200 (E_RNA) where: Base-Base interactions energy: -79.785 where: short stacking energy: -77.919 Base-Backbone interact. energy: -0.978 local terms energy: -135.034704 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: 6.120 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: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -211.616362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.616362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.616362 (E_RNA) where: Base-Base interactions energy: -83.605 where: short stacking energy: -83.605 Base-Backbone interact. energy: 0.837 local terms energy: -128.848409 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -6.186 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: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -759.558794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.558794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.558794 (E_RNA) where: Base-Base interactions energy: -517.062 where: short stacking energy: -229.565 Base-Backbone interact. energy: -1.412 local terms energy: -241.084658 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -63.215 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -755.765086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.765086 (E_RNA) where: Base-Base interactions energy: -518.417 where: short stacking energy: -244.319 Base-Backbone interact. energy: -0.202 local terms energy: -237.146061 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -75.095 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -720.320257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.320257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.320257 (E_RNA) where: Base-Base interactions energy: -484.998 where: short stacking energy: -223.779 Base-Backbone interact. energy: -2.073 local terms energy: -233.249879 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -62.172 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: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -664.175714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.175714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.175714 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -201.569 Base-Backbone interact. energy: -2.126 local terms energy: -218.369335 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -60.416 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -560.028543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.028543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028543 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -175.563 Base-Backbone interact. energy: -1.636 local terms energy: -182.606287 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -33.862 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -511.988433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.988433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.988433 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -153.941 Base-Backbone interact. energy: -1.503 local terms energy: -191.591220 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -42.455 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -377.892390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.892390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.892390 (E_RNA) where: Base-Base interactions energy: -210.307 where: short stacking energy: -109.461 Base-Backbone interact. energy: 1.131 local terms energy: -168.716275 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -17.407 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -224.136392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.136392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.136392 (E_RNA) where: Base-Base interactions energy: -93.159 where: short stacking energy: -73.759 Base-Backbone interact. energy: 1.395 local terms energy: -132.372500 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -6.248 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -251.441373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.441373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.441373 (E_RNA) where: Base-Base interactions energy: -133.040 where: short stacking energy: -83.898 Base-Backbone interact. energy: 0.880 local terms energy: -119.280585 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: 4.981 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -206.719271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.719271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.719271 (E_RNA) where: Base-Base interactions energy: -71.992 where: short stacking energy: -59.868 Base-Backbone interact. energy: -2.789 local terms energy: -131.938864 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -0.402 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: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -762.800238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.800238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.800238 (E_RNA) where: Base-Base interactions energy: -508.637 where: short stacking energy: -218.175 Base-Backbone interact. energy: -1.166 local terms energy: -252.997201 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -58.767 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -744.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.250872 (E_RNA) where: Base-Base interactions energy: -506.675 where: short stacking energy: -226.543 Base-Backbone interact. energy: -0.424 local terms energy: -237.152101 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -63.958 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -708.428330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.428330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.428330 (E_RNA) where: Base-Base interactions energy: -486.141 where: short stacking energy: -200.557 Base-Backbone interact. energy: 0.996 local terms energy: -223.282719 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -25.743 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -659.558076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.558076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.558076 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -195.222 Base-Backbone interact. energy: -2.433 local terms energy: -215.401544 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -573.043038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.043038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043038 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -165.886 Base-Backbone interact. energy: 0.002 local terms energy: -199.337648 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -47.280 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -502.012089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.012089 (E_RNA) where: Base-Base interactions energy: -324.690 where: short stacking energy: -138.730 Base-Backbone interact. energy: -1.360 local terms energy: -175.962090 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -34.381 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -362.299688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.299688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.299688 (E_RNA) where: Base-Base interactions energy: -196.629 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.621 local terms energy: -165.049640 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -17.226 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -288.695306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.695306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.695306 (E_RNA) where: Base-Base interactions energy: -150.624 where: short stacking energy: -91.559 Base-Backbone interact. energy: 0.345 local terms energy: -138.416945 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -5.406 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: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -231.965797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.965797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.965797 (E_RNA) where: Base-Base interactions energy: -97.656 where: short stacking energy: -64.517 Base-Backbone interact. energy: 0.736 local terms energy: -135.045997 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: 8.905 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -196.073834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.073834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.073834 (E_RNA) where: Base-Base interactions energy: -68.739 where: short stacking energy: -63.575 Base-Backbone interact. energy: -1.059 local terms energy: -126.275872 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -2.414 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: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -758.487148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.487148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.487148 (E_RNA) where: Base-Base interactions energy: -512.167 where: short stacking energy: -228.354 Base-Backbone interact. energy: -1.453 local terms energy: -244.867255 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -70.279 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -741.736878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.736878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.736878 (E_RNA) where: Base-Base interactions energy: -511.881 where: short stacking energy: -203.240 Base-Backbone interact. energy: -3.705 local terms energy: -226.150222 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -60.608 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -702.386589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.386589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.386589 (E_RNA) where: Base-Base interactions energy: -475.413 where: short stacking energy: -201.243 Base-Backbone interact. energy: 1.699 local terms energy: -228.672618 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -54.051 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -630.732038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.732038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.732038 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -198.917 Base-Backbone interact. energy: -1.511 local terms energy: -208.477083 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -55.649 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -593.089329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089329 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.544 local terms energy: -206.063498 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -32.221 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: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -504.493215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.493215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.493215 (E_RNA) where: Base-Base interactions energy: -338.480 where: short stacking energy: -155.074 Base-Backbone interact. energy: 0.237 local terms energy: -166.250082 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -32.214 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: 302 Temperature: 1.200000 Total energy: -387.705673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.705673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.705673 (E_RNA) where: Base-Base interactions energy: -222.404 where: short stacking energy: -115.693 Base-Backbone interact. energy: 0.547 local terms energy: -165.848488 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -16.338 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -226.618708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.618708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.618708 (E_RNA) where: Base-Base interactions energy: -72.009 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.572 local terms energy: -154.037863 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -7.973 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -204.844487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.844487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.844487 (E_RNA) where: Base-Base interactions energy: -76.820 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.407 local terms energy: -127.617285 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -4.067 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -212.324149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.324149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.324149 (E_RNA) where: Base-Base interactions energy: -73.187 where: short stacking energy: -67.051 Base-Backbone interact. energy: 1.848 local terms energy: -140.984821 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: 2.432 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -770.723004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.723004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.723004 (E_RNA) where: Base-Base interactions energy: -524.469 where: short stacking energy: -229.862 Base-Backbone interact. energy: -1.442 local terms energy: -244.811313 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -65.235 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -742.164480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.164480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.164480 (E_RNA) where: Base-Base interactions energy: -501.549 where: short stacking energy: -217.137 Base-Backbone interact. energy: -1.367 local terms energy: -239.248695 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -64.393 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -708.053147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.053147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.053147 (E_RNA) where: Base-Base interactions energy: -475.400 where: short stacking energy: -208.100 Base-Backbone interact. energy: -0.938 local terms energy: -231.715235 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -61.246 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: 303 Temperature: 1.050000 Total energy: -653.671373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.671373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.671373 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -188.280 Base-Backbone interact. energy: -1.138 local terms energy: -213.033358 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -53.417 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -567.495695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495695 (E_RNA) where: Base-Base interactions energy: -372.891 where: short stacking energy: -168.052 Base-Backbone interact. energy: -1.041 local terms energy: -193.563287 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -40.284 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: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -507.158966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.158966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.158966 (E_RNA) where: Base-Base interactions energy: -311.756 where: short stacking energy: -153.884 Base-Backbone interact. energy: 0.547 local terms energy: -195.949960 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -31.896 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -368.079786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.079786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.079786 (E_RNA) where: Base-Base interactions energy: -194.666 where: short stacking energy: -108.388 Base-Backbone interact. energy: 0.047 local terms energy: -173.460533 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -27.033 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -252.929612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.929612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.929612 (E_RNA) where: Base-Base interactions energy: -93.911 where: short stacking energy: -88.183 Base-Backbone interact. energy: 0.667 local terms energy: -159.684977 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -19.030 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -220.988665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.988665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.988665 (E_RNA) where: Base-Base interactions energy: -87.696 where: short stacking energy: -51.986 Base-Backbone interact. energy: -0.811 local terms energy: -132.482236 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -19.233 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -214.508017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.508017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.508017 (E_RNA) where: Base-Base interactions energy: -76.067 where: short stacking energy: -64.731 Base-Backbone interact. energy: -0.795 local terms energy: -137.646088 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -3.186 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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -771.689892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.689892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.689892 (E_RNA) where: Base-Base interactions energy: -532.040 where: short stacking energy: -230.501 Base-Backbone interact. energy: -3.044 local terms energy: -236.605457 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -69.601 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -734.536743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.536743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.536743 (E_RNA) where: Base-Base interactions energy: -490.746 where: short stacking energy: -217.169 Base-Backbone interact. energy: -1.006 local terms energy: -242.785344 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -68.136 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: 304 Temperature: 1.000000 Total energy: -715.866201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.866201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.866201 (E_RNA) where: Base-Base interactions energy: -483.438 where: short stacking energy: -215.641 Base-Backbone interact. energy: -1.176 local terms energy: -231.252063 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -59.728 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -661.273408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.273408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.273408 (E_RNA) where: Base-Base interactions energy: -455.087 where: short stacking energy: -188.258 Base-Backbone interact. energy: -0.883 local terms energy: -205.303450 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -49.590 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -580.118077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118077 (E_RNA) where: Base-Base interactions energy: -377.705 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.946 local terms energy: -201.467796 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.936 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: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -489.306940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.306940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306940 (E_RNA) where: Base-Base interactions energy: -306.087 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.780 local terms energy: -182.440040 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -35.529 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -359.587702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.587702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.587702 (E_RNA) where: Base-Base interactions energy: -200.141 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.630 local terms energy: -158.816497 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -6.119 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: 304 Temperature: 1.250000 Total energy: -231.228736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.228736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.228736 (E_RNA) where: Base-Base interactions energy: -93.652 where: short stacking energy: -56.249 Base-Backbone interact. energy: -1.146 local terms energy: -136.431022 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -1.124 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -223.046749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.046749 (E_RNA) where: Base-Base interactions energy: -89.201 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.224 local terms energy: -133.621556 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -4.208 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -229.978818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.978818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.978818 (E_RNA) where: Base-Base interactions energy: -105.028 where: short stacking energy: -65.527 Base-Backbone interact. energy: 0.131 local terms energy: -125.082031 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: 4.975 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -779.278771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.278771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.278771 (E_RNA) where: Base-Base interactions energy: -527.605 where: short stacking energy: -229.686 Base-Backbone interact. energy: -1.191 local terms energy: -250.483183 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -71.536 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -741.588260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.588260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.588260 (E_RNA) where: Base-Base interactions energy: -497.144 where: short stacking energy: -215.824 Base-Backbone interact. energy: -0.730 local terms energy: -243.714620 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -36.893 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -694.305954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.305954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.305954 (E_RNA) where: Base-Base interactions energy: -460.795 where: short stacking energy: -207.086 Base-Backbone interact. energy: -0.557 local terms energy: -232.954530 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -57.907 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -659.537687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.537687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.537687 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -190.014 Base-Backbone interact. energy: 0.909 local terms energy: -220.260382 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -54.844 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -563.775965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.775965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.775965 (E_RNA) where: Base-Base interactions energy: -359.632 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.802 local terms energy: -203.341677 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -22.261 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -478.862939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.862939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.862939 (E_RNA) where: Base-Base interactions energy: -299.879 where: short stacking energy: -149.947 Base-Backbone interact. energy: -2.239 local terms energy: -176.745537 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -41.004 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: 305 Temperature: 1.200000 Total energy: -384.245696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.245696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.245696 (E_RNA) where: Base-Base interactions energy: -223.569 where: short stacking energy: -120.149 Base-Backbone interact. energy: 1.972 local terms energy: -162.648476 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -17.582 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -224.358346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.358346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.358346 (E_RNA) where: Base-Base interactions energy: -79.132 where: short stacking energy: -53.598 Base-Backbone interact. energy: 0.659 local terms energy: -145.885636 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -7.074 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -215.733377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.733377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.733377 (E_RNA) where: Base-Base interactions energy: -60.804 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.302 local terms energy: -154.627315 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -1.153 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -202.266150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.266150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.266150 (E_RNA) where: Base-Base interactions energy: -73.766 where: short stacking energy: -45.319 Base-Backbone interact. energy: 0.360 local terms energy: -128.859732 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: 8.503 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: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -763.876852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.876852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.876852 (E_RNA) where: Base-Base interactions energy: -523.374 where: short stacking energy: -237.039 Base-Backbone interact. energy: -0.568 local terms energy: -239.934465 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -71.628 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: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -735.888931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.888931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.888931 (E_RNA) where: Base-Base interactions energy: -513.114 where: short stacking energy: -211.870 Base-Backbone interact. energy: -1.924 local terms energy: -220.851362 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -59.481 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -732.943831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.943831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.943831 (E_RNA) where: Base-Base interactions energy: -490.568 where: short stacking energy: -220.493 Base-Backbone interact. energy: 0.798 local terms energy: -243.173751 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -61.988 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -646.183047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.183047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.183047 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -193.444 Base-Backbone interact. energy: -0.859 local terms energy: -196.974879 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.481 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -485.900445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.900445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.900445 (E_RNA) where: Base-Base interactions energy: -293.170 where: short stacking energy: -151.770 Base-Backbone interact. energy: 0.510 local terms energy: -193.240523 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -33.399 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -567.418114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418114 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.215 local terms energy: -196.957760 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -43.240 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -461.795071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.795071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.795071 (E_RNA) where: Base-Base interactions energy: -280.479 where: short stacking energy: -138.662 Base-Backbone interact. energy: -1.709 local terms energy: -179.606775 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -44.043 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -240.475016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.475016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.475016 (E_RNA) where: Base-Base interactions energy: -89.427 where: short stacking energy: -87.445 Base-Backbone interact. energy: 2.143 local terms energy: -153.191025 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -7.577 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -205.290891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.290891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.290891 (E_RNA) where: Base-Base interactions energy: -71.416 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.135 local terms energy: -133.740301 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: 7.379 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -215.927497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.927497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.927497 (E_RNA) where: Base-Base interactions energy: -86.726 where: short stacking energy: -59.320 Base-Backbone interact. energy: -0.963 local terms energy: -128.238910 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: 4.191 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -756.922351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.922351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.922351 (E_RNA) where: Base-Base interactions energy: -508.550 where: short stacking energy: -229.100 Base-Backbone interact. energy: -1.254 local terms energy: -247.117502 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -65.731 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -741.241637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.241637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.241637 (E_RNA) where: Base-Base interactions energy: -491.766 where: short stacking energy: -227.849 Base-Backbone interact. energy: -2.456 local terms energy: -247.019357 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -64.940 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -726.729693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.729693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.729693 (E_RNA) where: Base-Base interactions energy: -496.290 where: short stacking energy: -215.860 Base-Backbone interact. energy: -1.360 local terms energy: -229.079153 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -58.740 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -642.517479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.517479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.517479 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.897 local terms energy: -196.931044 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -516.582322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.582322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582322 (E_RNA) where: Base-Base interactions energy: -320.263 where: short stacking energy: -150.571 Base-Backbone interact. energy: 2.466 local terms energy: -198.785297 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -37.721 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -569.962101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962101 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -174.124 Base-Backbone interact. energy: 2.688 local terms energy: -187.955501 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.814 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -412.765078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.765078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.765078 (E_RNA) where: Base-Base interactions energy: -246.402 where: short stacking energy: -117.427 Base-Backbone interact. energy: 0.457 local terms energy: -166.819984 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -15.900 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -278.098579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.098579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.098579 (E_RNA) where: Base-Base interactions energy: -122.987 where: short stacking energy: -90.790 Base-Backbone interact. energy: -0.719 local terms energy: -154.392371 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -15.925 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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -218.227467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.227467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.227467 (E_RNA) where: Base-Base interactions energy: -85.766 where: short stacking energy: -81.461 Base-Backbone interact. energy: -1.394 local terms energy: -131.067345 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -211.603582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.603582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.603582 (E_RNA) where: Base-Base interactions energy: -90.262 where: short stacking energy: -71.445 Base-Backbone interact. energy: -0.593 local terms energy: -120.748062 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -0.055 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -762.829668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.829668 (E_RNA) where: Base-Base interactions energy: -536.618 where: short stacking energy: -228.318 Base-Backbone interact. energy: -0.422 local terms energy: -225.790261 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -62.760 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -735.036604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.036604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.036604 (E_RNA) where: Base-Base interactions energy: -506.525 where: short stacking energy: -234.174 Base-Backbone interact. energy: -1.346 local terms energy: -227.164699 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -715.863464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.863464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.863464 (E_RNA) where: Base-Base interactions energy: -486.280 where: short stacking energy: -198.541 Base-Backbone interact. energy: -2.167 local terms energy: -227.416210 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -57.553 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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -630.496089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.496089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.496089 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -181.803 Base-Backbone interact. energy: -0.908 local terms energy: -197.684980 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -47.599 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -580.262752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.262752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262752 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -177.334 Base-Backbone interact. energy: -1.767 local terms energy: -200.877768 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -46.304 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -481.207197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.207197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.207197 (E_RNA) where: Base-Base interactions energy: -298.229 where: short stacking energy: -149.493 Base-Backbone interact. energy: -3.118 local terms energy: -179.860568 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -35.809 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -403.512962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.512962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.512962 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -130.349 Base-Backbone interact. energy: 1.510 local terms energy: -161.904705 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -23.345 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -259.566444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.566444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.566444 (E_RNA) where: Base-Base interactions energy: -112.536 where: short stacking energy: -82.416 Base-Backbone interact. energy: -1.125 local terms energy: -145.905947 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -8.937 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -217.873482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.873482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.873482 (E_RNA) where: Base-Base interactions energy: -92.015 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.762 local terms energy: -125.096600 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: 2.695 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -193.935781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.935781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.935781 (E_RNA) where: Base-Base interactions energy: -85.740 where: short stacking energy: -78.275 Base-Backbone interact. energy: -1.131 local terms energy: -107.064453 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: 6.774 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: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -768.483470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.483470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.483470 (E_RNA) where: Base-Base interactions energy: -530.240 where: short stacking energy: -233.269 Base-Backbone interact. energy: -1.640 local terms energy: -236.604001 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -66.497 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -728.582358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.582358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.582358 (E_RNA) where: Base-Base interactions energy: -503.910 where: short stacking energy: -224.680 Base-Backbone interact. energy: -1.426 local terms energy: -223.246651 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -60.389 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: 309 Temperature: 1.000000 Total energy: -696.913852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.913852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.913852 (E_RNA) where: Base-Base interactions energy: -471.468 where: short stacking energy: -209.827 Base-Backbone interact. energy: -1.312 local terms energy: -224.133519 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -57.761 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -610.087657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.087657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.087657 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -173.346 Base-Backbone interact. energy: -1.351 local terms energy: -214.773672 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -42.713 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -649.708172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.708172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.708172 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -207.881 Base-Backbone interact. energy: -0.097 local terms energy: -224.665179 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -63.917 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -452.361910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.361910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.361910 (E_RNA) where: Base-Base interactions energy: -270.353 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.330 local terms energy: -181.678698 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -28.015 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -450.594361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.594361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.594361 (E_RNA) where: Base-Base interactions energy: -264.342 where: short stacking energy: -125.087 Base-Backbone interact. energy: 0.416 local terms energy: -186.668222 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -28.151 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -251.731148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.731148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.731148 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -73.112 Base-Backbone interact. energy: -1.893 local terms energy: -142.714855 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: 3.343 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -211.821247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.821247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.821247 (E_RNA) where: Base-Base interactions energy: -81.568 where: short stacking energy: -70.651 Base-Backbone interact. energy: -1.742 local terms energy: -128.510566 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.005 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: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -210.751718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.751718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.751718 (E_RNA) where: Base-Base interactions energy: -84.570 where: short stacking energy: -45.746 Base-Backbone interact. energy: 2.724 local terms energy: -128.905766 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: 5.484 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -766.100930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.100930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.100930 (E_RNA) where: Base-Base interactions energy: -517.873 where: short stacking energy: -229.102 Base-Backbone interact. energy: -0.125 local terms energy: -248.102891 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -69.067 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -722.144391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.144391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.144391 (E_RNA) where: Base-Base interactions energy: -473.774 where: short stacking energy: -209.520 Base-Backbone interact. energy: -2.694 local terms energy: -245.676653 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -61.296 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -718.515956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.515956 (E_RNA) where: Base-Base interactions energy: -488.453 where: short stacking energy: -215.547 Base-Backbone interact. energy: -2.163 local terms energy: -227.899693 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -56.484 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -624.187482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.187482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.187482 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -197.664 Base-Backbone interact. energy: -1.292 local terms energy: -217.913389 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -52.740 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -632.807930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.807930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.807930 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.591 local terms energy: -204.610569 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -29.033 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -462.628848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.628848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.628848 (E_RNA) where: Base-Base interactions energy: -286.871 where: short stacking energy: -133.969 Base-Backbone interact. energy: 3.540 local terms energy: -179.297975 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -30.662 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -462.219064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.219064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.219064 (E_RNA) where: Base-Base interactions energy: -284.878 where: short stacking energy: -136.909 Base-Backbone interact. energy: -1.087 local terms energy: -176.254055 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -34.522 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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -253.102972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.102972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.102972 (E_RNA) where: Base-Base interactions energy: -107.986 where: short stacking energy: -67.407 Base-Backbone interact. energy: -2.905 local terms energy: -142.211516 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: 5.580 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -223.878040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.878040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.878040 (E_RNA) where: Base-Base interactions energy: -91.034 where: short stacking energy: -69.269 Base-Backbone interact. energy: 1.440 local terms energy: -134.283615 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -0.191 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: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -214.581381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.581381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.581381 (E_RNA) where: Base-Base interactions energy: -72.644 where: short stacking energy: -65.705 Base-Backbone interact. energy: -0.669 local terms energy: -141.267999 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -7.575 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -763.142095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.142095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.142095 (E_RNA) where: Base-Base interactions energy: -522.515 where: short stacking energy: -228.359 Base-Backbone interact. energy: -0.974 local terms energy: -239.652991 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -722.275886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.275886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275886 (E_RNA) where: Base-Base interactions energy: -506.514 where: short stacking energy: -201.982 Base-Backbone interact. energy: -2.317 local terms energy: -213.444727 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -53.878 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -738.836866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.836866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.836866 (E_RNA) where: Base-Base interactions energy: -504.092 where: short stacking energy: -223.778 Base-Backbone interact. energy: -1.641 local terms energy: -233.103995 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -64.664 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: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -667.602804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.602804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.602804 (E_RNA) where: Base-Base interactions energy: -457.370 where: short stacking energy: -199.394 Base-Backbone interact. energy: 2.022 local terms energy: -212.254935 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -50.968 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -599.813927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813927 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -194.636 Base-Backbone interact. energy: -0.567 local terms energy: -189.114861 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -50.821 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -504.622787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.622787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.622787 (E_RNA) where: Base-Base interactions energy: -312.982 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.251 local terms energy: -191.390090 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -35.048 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -454.267895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267895 (E_RNA) where: Base-Base interactions energy: -283.917 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.882 local terms energy: -169.468655 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -33.151 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: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -298.518632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.518632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.518632 (E_RNA) where: Base-Base interactions energy: -145.286 where: short stacking energy: -84.453 Base-Backbone interact. energy: 2.528 local terms energy: -155.760694 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -2.191 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -258.419419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.419419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.419419 (E_RNA) where: Base-Base interactions energy: -114.871 where: short stacking energy: -84.304 Base-Backbone interact. energy: -0.313 local terms energy: -143.235899 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -15.133 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: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -201.008213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.008213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.008213 (E_RNA) where: Base-Base interactions energy: -81.071 where: short stacking energy: -65.288 Base-Backbone interact. energy: -1.272 local terms energy: -118.664717 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -7.674 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -753.554552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.554552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.554552 (E_RNA) where: Base-Base interactions energy: -512.725 where: short stacking energy: -215.980 Base-Backbone interact. energy: -2.756 local terms energy: -238.073887 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -59.810 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: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -753.032844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.032844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.032844 (E_RNA) where: Base-Base interactions energy: -511.991 where: short stacking energy: -232.488 Base-Backbone interact. energy: -0.378 local terms energy: -240.663283 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -66.269 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: 312 Temperature: 1.000000 Total energy: -713.374162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.374162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.374162 (E_RNA) where: Base-Base interactions energy: -485.061 where: short stacking energy: -201.500 Base-Backbone interact. energy: -0.279 local terms energy: -228.033452 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -49.613 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -672.674547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.674547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.674547 (E_RNA) where: Base-Base interactions energy: -448.516 where: short stacking energy: -191.002 Base-Backbone interact. energy: -2.670 local terms energy: -221.487997 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -49.617 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -581.127790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127790 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -188.181 Base-Backbone interact. energy: -0.593 local terms energy: -190.307342 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.072 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: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -504.335808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.335808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.335808 (E_RNA) where: Base-Base interactions energy: -310.762 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.374 local terms energy: -193.199712 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -40.986 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: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -371.070572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.070572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.070572 (E_RNA) where: Base-Base interactions energy: -222.431 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.118 local terms energy: -148.520763 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -19.578 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -276.051498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.051498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.051498 (E_RNA) where: Base-Base interactions energy: -127.017 where: short stacking energy: -88.062 Base-Backbone interact. energy: -0.868 local terms energy: -148.165686 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -10.648 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: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -219.007302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.007302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.007302 (E_RNA) where: Base-Base interactions energy: -86.622 where: short stacking energy: -61.789 Base-Backbone interact. energy: 3.149 local terms energy: -135.533939 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -18.471 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -218.667190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.667190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.667190 (E_RNA) where: Base-Base interactions energy: -104.748 where: short stacking energy: -74.203 Base-Backbone interact. energy: 0.179 local terms energy: -114.097759 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -3.229 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -745.257333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.257333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.257333 (E_RNA) where: Base-Base interactions energy: -501.865 where: short stacking energy: -218.884 Base-Backbone interact. energy: -1.236 local terms energy: -242.156426 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -62.965 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -747.420940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.420940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.420940 (E_RNA) where: Base-Base interactions energy: -507.683 where: short stacking energy: -219.694 Base-Backbone interact. energy: -0.250 local terms energy: -239.487475 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -66.760 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -708.718152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.718152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.718152 (E_RNA) where: Base-Base interactions energy: -483.597 where: short stacking energy: -200.732 Base-Backbone interact. energy: -0.483 local terms energy: -224.637816 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -33.502 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: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -643.339049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.339049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.339049 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -186.324 Base-Backbone interact. energy: -1.423 local terms energy: -215.788664 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -50.878 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -598.960322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960322 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -187.818 Base-Backbone interact. energy: -0.099 local terms energy: -204.092329 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -51.683 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -508.220924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.220924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.220924 (E_RNA) where: Base-Base interactions energy: -311.771 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.009 local terms energy: -196.440770 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -48.480 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -362.146357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.146357 (E_RNA) where: Base-Base interactions energy: -204.952 where: short stacking energy: -95.714 Base-Backbone interact. energy: -1.311 local terms energy: -155.883116 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -3.320 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -295.562068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.562068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.562068 (E_RNA) where: Base-Base interactions energy: -152.757 where: short stacking energy: -95.234 Base-Backbone interact. energy: 1.359 local terms energy: -144.163993 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -8.051 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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -255.210888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.210888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.210888 (E_RNA) where: Base-Base interactions energy: -108.422 where: short stacking energy: -74.498 Base-Backbone interact. energy: 1.217 local terms energy: -148.005307 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -8.364 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -255.425041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.425041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.425041 (E_RNA) where: Base-Base interactions energy: -123.233 where: short stacking energy: -82.857 Base-Backbone interact. energy: 0.100 local terms energy: -132.292075 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -4.117 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -770.214570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.214570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.214570 (E_RNA) where: Base-Base interactions energy: -524.008 where: short stacking energy: -243.513 Base-Backbone interact. energy: -0.650 local terms energy: -245.556803 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -71.207 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -720.744499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.744499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.744499 (E_RNA) where: Base-Base interactions energy: -486.240 where: short stacking energy: -208.080 Base-Backbone interact. energy: -0.188 local terms energy: -234.316188 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -38.328 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -718.093399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.093399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.093399 (E_RNA) where: Base-Base interactions energy: -494.762 where: short stacking energy: -196.954 Base-Backbone interact. energy: -1.867 local terms energy: -221.464242 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -58.071 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -651.489170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.489170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.489170 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -194.605 Base-Backbone interact. energy: -1.803 local terms energy: -225.557974 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -55.856 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -612.165173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.165173 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -181.645 Base-Backbone interact. energy: -0.563 local terms energy: -210.208914 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -451.804671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.804671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.804671 (E_RNA) where: Base-Base interactions energy: -271.920 where: short stacking energy: -144.272 Base-Backbone interact. energy: 0.149 local terms energy: -180.033398 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -31.519 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -381.444241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.444241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.444241 (E_RNA) where: Base-Base interactions energy: -232.667 where: short stacking energy: -96.183 Base-Backbone interact. energy: 0.191 local terms energy: -148.968253 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -27.669 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -284.005589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.005589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.005589 (E_RNA) where: Base-Base interactions energy: -133.821 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.025 local terms energy: -150.158733 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -20.159 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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -275.949508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.949508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.949508 (E_RNA) where: Base-Base interactions energy: -128.600 where: short stacking energy: -97.213 Base-Backbone interact. energy: 5.219 local terms energy: -152.568561 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -13.572 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -208.005279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.005279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.005279 (E_RNA) where: Base-Base interactions energy: -67.990 where: short stacking energy: -48.273 Base-Backbone interact. energy: -2.685 local terms energy: -137.329567 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: 0.320 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -786.461750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.461750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.461750 (E_RNA) where: Base-Base interactions energy: -530.564 where: short stacking energy: -230.629 Base-Backbone interact. energy: -1.979 local terms energy: -253.918182 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -69.158 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -730.119726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.119726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.119726 (E_RNA) where: Base-Base interactions energy: -485.177 where: short stacking energy: -208.956 Base-Backbone interact. energy: -0.676 local terms energy: -244.266413 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -39.231 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -709.869693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.869693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.869693 (E_RNA) where: Base-Base interactions energy: -479.516 where: short stacking energy: -193.018 Base-Backbone interact. energy: -3.832 local terms energy: -226.521170 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -57.178 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -644.068501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.068501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.068501 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -199.798 Base-Backbone interact. energy: 0.251 local terms energy: -210.330309 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -47.649 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -617.824249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.824249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.824249 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -182.253 Base-Backbone interact. energy: -3.742 local terms energy: -193.254132 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -54.466 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -449.299405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.299405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.299405 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -139.252 Base-Backbone interact. energy: -1.310 local terms energy: -181.877561 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -32.671 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -422.423136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.423136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.423136 (E_RNA) where: Base-Base interactions energy: -269.342 where: short stacking energy: -134.386 Base-Backbone interact. energy: 1.283 local terms energy: -154.364877 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -23.194 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: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -285.182984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.182984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.182984 (E_RNA) where: Base-Base interactions energy: -131.880 where: short stacking energy: -83.707 Base-Backbone interact. energy: -1.404 local terms energy: -151.898757 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -14.942 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: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -270.210240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.210240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.210240 (E_RNA) where: Base-Base interactions energy: -130.982 where: short stacking energy: -76.505 Base-Backbone interact. energy: 1.025 local terms energy: -140.253195 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: 2.278 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -250.131703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.131703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.131703 (E_RNA) where: Base-Base interactions energy: -116.354 where: short stacking energy: -87.229 Base-Backbone interact. energy: 0.238 local terms energy: -134.015430 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -0.141 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: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -761.241847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.241847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.241847 (E_RNA) where: Base-Base interactions energy: -507.557 where: short stacking energy: -216.816 Base-Backbone interact. energy: -0.150 local terms energy: -253.534810 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -71.355 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -722.478395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.478395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.478395 (E_RNA) where: Base-Base interactions energy: -487.358 where: short stacking energy: -216.106 Base-Backbone interact. energy: -0.987 local terms energy: -234.133724 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -63.225 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: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -636.099394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.099394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.099394 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -194.404 Base-Backbone interact. energy: -0.941 local terms energy: -210.838698 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -55.680 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -681.930873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.930873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.930873 (E_RNA) where: Base-Base interactions energy: -479.236 where: short stacking energy: -203.478 Base-Backbone interact. energy: -1.347 local terms energy: -201.347852 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -24.406 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -631.379745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.379745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.379745 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -187.508 Base-Backbone interact. energy: 0.955 local terms energy: -204.937884 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -57.007 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -464.980472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.980472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.980472 (E_RNA) where: Base-Base interactions energy: -290.188 where: short stacking energy: -159.515 Base-Backbone interact. energy: 1.594 local terms energy: -176.386322 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -39.275 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -435.869661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.869661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.869661 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -129.558 Base-Backbone interact. energy: -0.548 local terms energy: -171.660824 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -24.341 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -298.305803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.305803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.305803 (E_RNA) where: Base-Base interactions energy: -157.301 where: short stacking energy: -96.541 Base-Backbone interact. energy: -0.494 local terms energy: -140.510624 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -14.317 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -285.119414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.119414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.119414 (E_RNA) where: Base-Base interactions energy: -143.000 where: short stacking energy: -71.369 Base-Backbone interact. energy: -0.286 local terms energy: -141.832794 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: 2.719 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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -198.753900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.753900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.753900 (E_RNA) where: Base-Base interactions energy: -64.860 where: short stacking energy: -63.951 Base-Backbone interact. energy: -0.567 local terms energy: -133.326925 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -12.904 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -780.570626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.570626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.570626 (E_RNA) where: Base-Base interactions energy: -535.668 where: short stacking energy: -242.816 Base-Backbone interact. energy: 0.088 local terms energy: -244.990168 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -29.826 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -708.456221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.456221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.456221 (E_RNA) where: Base-Base interactions energy: -485.428 where: short stacking energy: -222.713 Base-Backbone interact. energy: -0.616 local terms energy: -222.412906 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -60.763 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -653.178058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.178058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.178058 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -204.901 Base-Backbone interact. energy: 0.200 local terms energy: -240.916472 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -57.919 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -704.418103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.418103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.418103 (E_RNA) where: Base-Base interactions energy: -480.534 where: short stacking energy: -216.003 Base-Backbone interact. energy: -1.660 local terms energy: -222.224104 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -64.015 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: 317 Temperature: 1.100000 Total energy: -627.212467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.212467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.212467 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -196.744 Base-Backbone interact. energy: -0.745 local terms energy: -209.596602 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -55.207 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -480.968938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.968938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.968938 (E_RNA) where: Base-Base interactions energy: -314.240 where: short stacking energy: -133.556 Base-Backbone interact. energy: -1.909 local terms energy: -164.819497 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -37.314 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -470.204481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.204481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.204481 (E_RNA) where: Base-Base interactions energy: -291.005 where: short stacking energy: -151.259 Base-Backbone interact. energy: 1.541 local terms energy: -180.740182 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -37.847 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -323.605674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.605674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.605674 (E_RNA) where: Base-Base interactions energy: -189.214 where: short stacking energy: -92.380 Base-Backbone interact. energy: 2.328 local terms energy: -136.720008 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: 0.711 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -251.357696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.357696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.357696 (E_RNA) where: Base-Base interactions energy: -104.708 where: short stacking energy: -78.180 Base-Backbone interact. energy: 0.038 local terms energy: -146.688371 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -3.201 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: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -202.882816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.882816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.882816 (E_RNA) where: Base-Base interactions energy: -79.896 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.400 local terms energy: -122.587356 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: 13.668 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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -763.844600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.844600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.844600 (E_RNA) where: Base-Base interactions energy: -513.921 where: short stacking energy: -232.922 Base-Backbone interact. energy: -0.960 local terms energy: -248.963702 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -72.559 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -705.591401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.591401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.591401 (E_RNA) where: Base-Base interactions energy: -468.498 where: short stacking energy: -219.906 Base-Backbone interact. energy: -1.249 local terms energy: -235.844511 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -66.189 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: 318 Temperature: 1.000000 Total energy: -708.776991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.776991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.776991 (E_RNA) where: Base-Base interactions energy: -483.671 where: short stacking energy: -188.072 Base-Backbone interact. energy: -0.558 local terms energy: -224.547632 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -59.896 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -616.735226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.735226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.735226 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -187.508 Base-Backbone interact. energy: -0.513 local terms energy: -219.089263 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -52.952 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -624.263852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.263852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.263852 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -181.576 Base-Backbone interact. energy: -1.472 local terms energy: -204.122976 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -53.983 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -511.608736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.608736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.608736 (E_RNA) where: Base-Base interactions energy: -328.565 where: short stacking energy: -140.175 Base-Backbone interact. energy: -2.256 local terms energy: -180.787570 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -30.493 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -520.062016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062016 (E_RNA) where: Base-Base interactions energy: -335.285 where: short stacking energy: -158.656 Base-Backbone interact. energy: -1.107 local terms energy: -183.669910 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -37.481 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -337.939194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.939194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.939194 (E_RNA) where: Base-Base interactions energy: -185.349 where: short stacking energy: -115.930 Base-Backbone interact. energy: -0.515 local terms energy: -152.074848 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -8.413 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -214.988757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.988757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.988757 (E_RNA) where: Base-Base interactions energy: -79.710 where: short stacking energy: -70.570 Base-Backbone interact. energy: 0.606 local terms energy: -135.884552 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -10.339 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -229.690612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.690612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.690612 (E_RNA) where: Base-Base interactions energy: -100.312 where: short stacking energy: -59.863 Base-Backbone interact. energy: -0.956 local terms energy: -128.423124 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: 5.029 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -772.999431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.999431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.999431 (E_RNA) where: Base-Base interactions energy: -517.680 where: short stacking energy: -232.741 Base-Backbone interact. energy: -0.925 local terms energy: -254.394765 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -71.900 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -725.057374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.057374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.057374 (E_RNA) where: Base-Base interactions energy: -493.610 where: short stacking energy: -227.157 Base-Backbone interact. energy: -1.944 local terms energy: -229.503034 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -64.976 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -721.810247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.810247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.810247 (E_RNA) where: Base-Base interactions energy: -491.693 where: short stacking energy: -203.859 Base-Backbone interact. energy: -1.182 local terms energy: -228.935503 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -59.921 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -647.230009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.230009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.230009 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -188.286 Base-Backbone interact. energy: -0.849 local terms energy: -204.791771 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -48.584 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -588.368122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368122 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -181.612 Base-Backbone interact. energy: -0.318 local terms energy: -202.563824 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -49.611 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: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -566.705325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705325 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -169.787 Base-Backbone interact. energy: 0.995 local terms energy: -196.054521 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_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: 319 Temperature: 1.200000 Total energy: -452.861131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.861131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.861131 (E_RNA) where: Base-Base interactions energy: -263.015 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.501 local terms energy: -189.344698 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -33.555 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -336.586376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.586376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.586376 (E_RNA) where: Base-Base interactions energy: -207.628 where: short stacking energy: -109.145 Base-Backbone interact. energy: 1.799 local terms energy: -130.757650 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -9.761 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -203.885095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.885095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.885095 (E_RNA) where: Base-Base interactions energy: -87.081 where: short stacking energy: -68.438 Base-Backbone interact. energy: -1.614 local terms energy: -115.189649 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: 6.369 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -231.115733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.115733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.115733 (E_RNA) where: Base-Base interactions energy: -85.692 where: short stacking energy: -61.271 Base-Backbone interact. energy: -0.458 local terms energy: -144.965582 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -26.849 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -788.261808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.261808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.261808 (E_RNA) where: Base-Base interactions energy: -534.540 where: short stacking energy: -230.965 Base-Backbone interact. energy: -3.159 local terms energy: -250.562168 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -66.890 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -705.918333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.918333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.918333 (E_RNA) where: Base-Base interactions energy: -481.683 where: short stacking energy: -218.191 Base-Backbone interact. energy: -1.951 local terms energy: -222.284365 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -27.992 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -717.599505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.599505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.599505 (E_RNA) where: Base-Base interactions energy: -478.875 where: short stacking energy: -199.426 Base-Backbone interact. energy: 0.222 local terms energy: -238.947120 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -63.336 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -660.492224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.492224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.492224 (E_RNA) where: Base-Base interactions energy: -452.728 where: short stacking energy: -198.059 Base-Backbone interact. energy: -1.269 local terms energy: -206.494599 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -57.282 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -583.648972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648972 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -178.983 Base-Backbone interact. energy: -0.640 local terms energy: -205.330835 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -22.782 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -536.887280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.887280 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.270 local terms energy: -179.821380 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -38.248 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -417.799914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.799914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.799914 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.758 local terms energy: -163.412165 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -26.651 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -325.693448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.693448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.693448 (E_RNA) where: Base-Base interactions energy: -177.114 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.575 local terms energy: -148.003741 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -10.615 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -210.274985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.274985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.274985 (E_RNA) where: Base-Base interactions energy: -89.796 where: short stacking energy: -63.038 Base-Backbone interact. energy: 0.867 local terms energy: -121.345348 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: 0.329 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -198.944385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.944385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.944385 (E_RNA) where: Base-Base interactions energy: -85.660 where: short stacking energy: -61.986 Base-Backbone interact. energy: 3.514 local terms energy: -116.798918 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: 11.842 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: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -790.799445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.799445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.799445 (E_RNA) where: Base-Base interactions energy: -543.873 where: short stacking energy: -247.235 Base-Backbone interact. energy: -0.636 local terms energy: -246.290122 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -72.821 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -740.745725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.745725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.745725 (E_RNA) where: Base-Base interactions energy: -525.818 where: short stacking energy: -211.063 Base-Backbone interact. energy: -1.946 local terms energy: -212.981348 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -55.293 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -718.907602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.907602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.907602 (E_RNA) where: Base-Base interactions energy: -486.598 where: short stacking energy: -209.247 Base-Backbone interact. energy: -1.971 local terms energy: -230.339239 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -56.648 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -604.724074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724074 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -201.165 Base-Backbone interact. energy: -1.113 local terms energy: -209.302853 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -27.022 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -651.939210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.939210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.939210 (E_RNA) where: Base-Base interactions energy: -448.762 where: short stacking energy: -185.389 Base-Backbone interact. energy: -0.351 local terms energy: -202.825642 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -54.680 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -536.973594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.973594 (E_RNA) where: Base-Base interactions energy: -336.879 where: short stacking energy: -163.866 Base-Backbone interact. energy: -1.443 local terms energy: -198.651207 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -41.035 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -516.002955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.002955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.002955 (E_RNA) where: Base-Base interactions energy: -323.974 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.967 local terms energy: -191.062321 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -42.550 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -309.734268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.734268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.734268 (E_RNA) where: Base-Base interactions energy: -175.624 where: short stacking energy: -97.144 Base-Backbone interact. energy: 0.105 local terms energy: -134.215088 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -12.857 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -222.330046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.330046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.330046 (E_RNA) where: Base-Base interactions energy: -79.630 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.509 local terms energy: -142.190661 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -2.546 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -188.407591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.407591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.407591 (E_RNA) where: Base-Base interactions energy: -86.446 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.932 local terms energy: -101.029961 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: 1.942 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -779.662723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.662723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.662723 (E_RNA) where: Base-Base interactions energy: -527.527 where: short stacking energy: -239.564 Base-Backbone interact. energy: -1.842 local terms energy: -250.293299 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -73.636 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -714.281967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.281967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.281967 (E_RNA) where: Base-Base interactions energy: -484.480 where: short stacking energy: -198.313 Base-Backbone interact. energy: -1.290 local terms energy: -228.512278 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -57.923 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -712.135007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.135007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.135007 (E_RNA) where: Base-Base interactions energy: -482.330 where: short stacking energy: -212.962 Base-Backbone interact. energy: -0.187 local terms energy: -229.618059 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -56.812 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -621.132541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.132541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.132541 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -198.116 Base-Backbone interact. energy: -0.847 local terms energy: -214.059050 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -57.697 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -655.913819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.913819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.913819 (E_RNA) where: Base-Base interactions energy: -451.840 where: short stacking energy: -180.680 Base-Backbone interact. energy: -1.422 local terms energy: -202.652211 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -52.697 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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -520.229797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.229797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.229797 (E_RNA) where: Base-Base interactions energy: -330.313 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.805 local terms energy: -189.111395 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -34.859 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -500.267180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.267180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.267180 (E_RNA) where: Base-Base interactions energy: -312.341 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.354 local terms energy: -187.571805 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -34.938 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -346.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.966650 (E_RNA) where: Base-Base interactions energy: -201.288 where: short stacking energy: -103.708 Base-Backbone interact. energy: 5.153 local terms energy: -150.831987 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -15.636 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -269.333164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.333164 (E_RNA) where: Base-Base interactions energy: -125.995 where: short stacking energy: -81.201 Base-Backbone interact. energy: -0.566 local terms energy: -142.772474 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -4.097 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -220.987471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.987471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.987471 (E_RNA) where: Base-Base interactions energy: -84.375 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.645 local terms energy: -135.967508 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -2.940 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: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -772.621433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.621433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.621433 (E_RNA) where: Base-Base interactions energy: -521.684 where: short stacking energy: -241.982 Base-Backbone interact. energy: 1.388 local terms energy: -252.325868 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -69.015 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -737.431781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.431781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.431781 (E_RNA) where: Base-Base interactions energy: -495.221 where: short stacking energy: -212.589 Base-Backbone interact. energy: -1.130 local terms energy: -241.081097 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -41.817 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -728.904943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.904943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.904943 (E_RNA) where: Base-Base interactions energy: -496.992 where: short stacking energy: -227.154 Base-Backbone interact. energy: 2.002 local terms energy: -233.914795 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -63.326 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: 323 Temperature: 1.050000 Total energy: -692.794879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.794879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.794879 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -197.600 Base-Backbone interact. energy: -0.441 local terms energy: -213.793587 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -48.642 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -602.229715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.229715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.229715 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -180.878 Base-Backbone interact. energy: -0.724 local terms energy: -196.310896 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -55.038 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -523.525058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.525058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.525058 (E_RNA) where: Base-Base interactions energy: -326.460 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.103 local terms energy: -196.962364 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -35.269 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -478.620262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.620262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.620262 (E_RNA) where: Base-Base interactions energy: -318.732 where: short stacking energy: -144.534 Base-Backbone interact. energy: -1.197 local terms energy: -158.690565 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -26.302 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -339.273462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.273462 (E_RNA) where: Base-Base interactions energy: -182.381 where: short stacking energy: -114.254 Base-Backbone interact. energy: -2.146 local terms energy: -154.745946 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -18.876 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -212.997958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.997958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.997958 (E_RNA) where: Base-Base interactions energy: -95.803 where: short stacking energy: -65.588 Base-Backbone interact. energy: 1.109 local terms energy: -118.304082 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -3.350 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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -191.031265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.031265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.031265 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.998 local terms energy: -125.987188 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: 2.484 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: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -766.610914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.610914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.610914 (E_RNA) where: Base-Base interactions energy: -526.098 where: short stacking energy: -224.200 Base-Backbone interact. energy: 0.312 local terms energy: -240.824708 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -33.254 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -742.092073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.092073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.092073 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -216.201 Base-Backbone interact. energy: -2.694 local terms energy: -228.756216 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -54.063 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: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -748.546766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.546766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.546766 (E_RNA) where: Base-Base interactions energy: -516.448 where: short stacking energy: -222.311 Base-Backbone interact. energy: 1.260 local terms energy: -233.358435 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -65.508 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -681.567125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.567125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.567125 (E_RNA) where: Base-Base interactions energy: -479.157 where: short stacking energy: -201.040 Base-Backbone interact. energy: -1.512 local terms energy: -200.898394 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -52.761 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: 324 Temperature: 1.100000 Total energy: -588.841441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841441 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -187.553 Base-Backbone interact. energy: -0.668 local terms energy: -198.809106 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -44.667 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -521.514016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.514016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514016 (E_RNA) where: Base-Base interactions energy: -328.264 where: short stacking energy: -150.243 Base-Backbone interact. energy: -1.890 local terms energy: -191.359655 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -38.992 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: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -502.883010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.883010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.883010 (E_RNA) where: Base-Base interactions energy: -332.890 where: short stacking energy: -150.420 Base-Backbone interact. energy: 0.739 local terms energy: -170.732171 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -29.146 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -342.225779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.225779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.225779 (E_RNA) where: Base-Base interactions energy: -176.332 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.661 local terms energy: -165.232362 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -20.948 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: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -225.969192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.969192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.969192 (E_RNA) where: Base-Base interactions energy: -87.319 where: short stacking energy: -71.055 Base-Backbone interact. energy: 0.498 local terms energy: -139.147923 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -10.914 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: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -235.139839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.139839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139839 (E_RNA) where: Base-Base interactions energy: -112.749 where: short stacking energy: -65.428 Base-Backbone interact. energy: -2.659 local terms energy: -119.731027 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 3.764 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -789.438855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.438855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.438855 (E_RNA) where: Base-Base interactions energy: -546.328 where: short stacking energy: -240.221 Base-Backbone interact. energy: 0.175 local terms energy: -243.285198 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -68.173 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -733.231545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.231545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.231545 (E_RNA) where: Base-Base interactions energy: -504.341 where: short stacking energy: -227.400 Base-Backbone interact. energy: -1.730 local terms energy: -227.160451 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -53.852 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -742.952073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.952073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.952073 (E_RNA) where: Base-Base interactions energy: -511.906 where: short stacking energy: -211.861 Base-Backbone interact. energy: -1.456 local terms energy: -229.589490 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -68.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -639.216836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.216836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.216836 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -172.333 Base-Backbone interact. energy: -1.135 local terms energy: -203.932802 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -45.818 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -592.273216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273216 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -178.975 Base-Backbone interact. energy: -0.167 local terms energy: -206.122759 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -55.695 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -564.347383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347383 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.771 local terms energy: -204.527219 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -47.040 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -495.260984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.260984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.260984 (E_RNA) where: Base-Base interactions energy: -310.139 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.343 local terms energy: -184.779080 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -36.980 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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -306.725912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.725912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.725912 (E_RNA) where: Base-Base interactions energy: -163.144 where: short stacking energy: -102.927 Base-Backbone interact. energy: 0.895 local terms energy: -144.476869 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -15.988 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -271.932357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.932357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.932357 (E_RNA) where: Base-Base interactions energy: -108.302 where: short stacking energy: -77.579 Base-Backbone interact. energy: -1.473 local terms energy: -162.157633 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -241.462117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.462117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.462117 (E_RNA) where: Base-Base interactions energy: -115.455 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.963 local terms energy: -125.043756 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: 6.138 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -783.841946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.841946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.841946 (E_RNA) where: Base-Base interactions energy: -536.632 where: short stacking energy: -236.817 Base-Backbone interact. energy: -0.718 local terms energy: -246.491904 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -67.212 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -732.935306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.935306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.935306 (E_RNA) where: Base-Base interactions energy: -506.032 where: short stacking energy: -233.087 Base-Backbone interact. energy: -0.718 local terms energy: -226.185099 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -61.583 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -726.875285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.875285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.875285 (E_RNA) where: Base-Base interactions energy: -507.023 where: short stacking energy: -221.018 Base-Backbone interact. energy: -1.892 local terms energy: -217.960947 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -60.795 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -635.380640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.380640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.380640 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -177.771 Base-Backbone interact. energy: -0.498 local terms energy: -195.013638 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -42.328 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -594.683523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683523 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -185.136 Base-Backbone interact. energy: -0.676 local terms energy: -199.908416 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -48.294 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -537.775799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.775799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775799 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -148.749 Base-Backbone interact. energy: 0.615 local terms energy: -203.206089 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -36.182 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -506.679052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.679052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.679052 (E_RNA) where: Base-Base interactions energy: -316.358 where: short stacking energy: -151.605 Base-Backbone interact. energy: -1.374 local terms energy: -188.947189 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -30.256 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -414.214487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.214487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.214487 (E_RNA) where: Base-Base interactions energy: -259.165 where: short stacking energy: -122.617 Base-Backbone interact. energy: 2.181 local terms energy: -157.230080 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -14.565 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: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -277.204145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.204145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.204145 (E_RNA) where: Base-Base interactions energy: -146.263 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.881 local terms energy: -130.059959 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -7.248 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -203.351472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.351472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.351472 (E_RNA) where: Base-Base interactions energy: -71.637 where: short stacking energy: -69.451 Base-Backbone interact. energy: -1.139 local terms energy: -130.574887 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: 5.101 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: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -791.599213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.599213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.599213 (E_RNA) where: Base-Base interactions energy: -543.505 where: short stacking energy: -234.731 Base-Backbone interact. energy: -0.144 local terms energy: -247.950444 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -66.996 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -720.899868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.899868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.899868 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -231.201 Base-Backbone interact. energy: -0.530 local terms energy: -229.062967 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -64.234 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -715.600690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.600690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.600690 (E_RNA) where: Base-Base interactions energy: -485.886 where: short stacking energy: -193.907 Base-Backbone interact. energy: -1.938 local terms energy: -227.776711 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -54.465 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -668.267722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.267722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.267722 (E_RNA) where: Base-Base interactions energy: -469.127 where: short stacking energy: -182.981 Base-Backbone interact. energy: -1.387 local terms energy: -197.753452 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -40.268 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -598.284054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284054 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -184.854 Base-Backbone interact. energy: -0.343 local terms energy: -187.405265 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -43.960 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: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -547.372597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.372597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372597 (E_RNA) where: Base-Base interactions energy: -357.254 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.662 local terms energy: -189.456432 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -37.374 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -505.653014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.653014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.653014 (E_RNA) where: Base-Base interactions energy: -317.180 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.994 local terms energy: -187.478362 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -25.631 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: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -497.149336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.149336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.149336 (E_RNA) where: Base-Base interactions energy: -315.751 where: short stacking energy: -154.592 Base-Backbone interact. energy: 0.198 local terms energy: -181.595547 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -37.942 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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -248.849511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.849511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.849511 (E_RNA) where: Base-Base interactions energy: -110.944 where: short stacking energy: -77.130 Base-Backbone interact. energy: 0.344 local terms energy: -138.249780 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -6.376 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -218.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.996951 (E_RNA) where: Base-Base interactions energy: -69.184 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.491 local terms energy: -149.321362 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -5.528 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -731.780490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.780490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.780490 (E_RNA) where: Base-Base interactions energy: -483.873 where: short stacking energy: -216.096 Base-Backbone interact. energy: -1.696 local terms energy: -246.211317 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -55.430 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: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -761.074578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.074578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.074578 (E_RNA) where: Base-Base interactions energy: -541.727 where: short stacking energy: -225.793 Base-Backbone interact. energy: -0.754 local terms energy: -218.593451 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -68.825 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: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -733.704347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.704347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.704347 (E_RNA) where: Base-Base interactions energy: -494.740 where: short stacking energy: -212.926 Base-Backbone interact. energy: -3.112 local terms energy: -235.852389 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -62.375 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -651.896435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.896435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.896435 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -184.559 Base-Backbone interact. energy: -1.262 local terms energy: -213.383441 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -54.152 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -566.197287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197287 (E_RNA) where: Base-Base interactions energy: -358.754 where: short stacking energy: -173.340 Base-Backbone interact. energy: -1.270 local terms energy: -206.173174 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -37.755 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -532.475706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.475706 (E_RNA) where: Base-Base interactions energy: -335.496 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.377 local terms energy: -196.602281 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -40.755 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -577.834321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.834321 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -177.518 Base-Backbone interact. energy: 0.390 local terms energy: -183.306579 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -38.785 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: 328 Temperature: 1.250000 Total energy: -465.318807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.318807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.318807 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -133.033 Base-Backbone interact. energy: 1.151 local terms energy: -172.731865 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -34.447 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -213.885290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.885290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.885290 (E_RNA) where: Base-Base interactions energy: -80.912 where: short stacking energy: -76.070 Base-Backbone interact. energy: 0.266 local terms energy: -133.239109 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -2.907 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -229.462978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.462978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.462978 (E_RNA) where: Base-Base interactions energy: -106.636 where: short stacking energy: -69.980 Base-Backbone interact. energy: 0.549 local terms energy: -123.375293 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -16.202 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -726.869379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.869379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.869379 (E_RNA) where: Base-Base interactions energy: -493.518 where: short stacking energy: -224.435 Base-Backbone interact. energy: -0.326 local terms energy: -233.025448 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -56.316 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: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -761.101020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.101020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.101020 (E_RNA) where: Base-Base interactions energy: -525.411 where: short stacking energy: -221.121 Base-Backbone interact. energy: -0.176 local terms energy: -235.513750 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -71.091 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -711.752575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.752575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.752575 (E_RNA) where: Base-Base interactions energy: -476.906 where: short stacking energy: -201.414 Base-Backbone interact. energy: -0.678 local terms energy: -234.168190 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -57.533 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -664.815219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.815219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.815219 (E_RNA) where: Base-Base interactions energy: -453.598 where: short stacking energy: -210.666 Base-Backbone interact. energy: 1.794 local terms energy: -213.010444 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -52.956 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -615.676339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.676339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.676339 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -195.416 Base-Backbone interact. energy: -0.193 local terms energy: -204.826598 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -51.543 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -635.770191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.770191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.770191 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -182.505 Base-Backbone interact. energy: -0.319 local terms energy: -205.327449 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -47.974 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -537.497142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.497142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497142 (E_RNA) where: Base-Base interactions energy: -352.222 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.016 local terms energy: -185.259667 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -45.805 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -476.500098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.500098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.500098 (E_RNA) where: Base-Base interactions energy: -304.004 where: short stacking energy: -150.652 Base-Backbone interact. energy: 0.912 local terms energy: -173.407382 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -32.376 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -204.207390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.207390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.207390 (E_RNA) where: Base-Base interactions energy: -84.954 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.618 local terms energy: -118.635594 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -24.728 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -275.278790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.278790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.278790 (E_RNA) where: Base-Base interactions energy: -140.920 where: short stacking energy: -67.875 Base-Backbone interact. energy: -0.563 local terms energy: -133.796332 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -3.557 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: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -782.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.171276 (E_RNA) where: Base-Base interactions energy: -536.609 where: short stacking energy: -238.356 Base-Backbone interact. energy: -0.791 local terms energy: -244.771330 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -70.969 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: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -748.907509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.907509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.907509 (E_RNA) where: Base-Base interactions energy: -522.522 where: short stacking energy: -233.912 Base-Backbone interact. energy: 0.055 local terms energy: -226.440188 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -56.332 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -709.674261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.674261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.674261 (E_RNA) where: Base-Base interactions energy: -481.261 where: short stacking energy: -197.408 Base-Backbone interact. energy: -1.448 local terms energy: -226.965278 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -62.455 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: 330 Temperature: 1.050000 Total energy: -682.800009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.800009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.800009 (E_RNA) where: Base-Base interactions energy: -457.631 where: short stacking energy: -190.352 Base-Backbone interact. energy: -2.317 local terms energy: -222.851845 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -54.015 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -656.884166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.884166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.884166 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -174.205 Base-Backbone interact. energy: -1.952 local terms energy: -215.307792 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -49.230 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: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -578.075909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.075909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075909 (E_RNA) where: Base-Base interactions energy: -376.656 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.211 local terms energy: -201.208850 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -39.934 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: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -488.014281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.014281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.014281 (E_RNA) where: Base-Base interactions energy: -325.549 where: short stacking energy: -143.558 Base-Backbone interact. energy: -2.001 local terms energy: -160.464220 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -42.657 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -443.149069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.149069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.149069 (E_RNA) where: Base-Base interactions energy: -281.928 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.930 local terms energy: -160.290730 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -37.125 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -281.472982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.472982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.472982 (E_RNA) where: Base-Base interactions energy: -131.593 where: short stacking energy: -85.710 Base-Backbone interact. energy: 2.306 local terms energy: -152.186061 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -7.612 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: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -223.229254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.229254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.229254 (E_RNA) where: Base-Base interactions energy: -74.095 where: short stacking energy: -62.338 Base-Backbone interact. energy: 0.783 local terms energy: -149.917522 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -3.844 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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -777.211616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.211616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.211616 (E_RNA) where: Base-Base interactions energy: -528.006 where: short stacking energy: -229.252 Base-Backbone interact. energy: -0.445 local terms energy: -248.760097 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -69.102 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: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -740.800135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.800135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.800135 (E_RNA) where: Base-Base interactions energy: -506.090 where: short stacking energy: -224.280 Base-Backbone interact. energy: 0.088 local terms energy: -234.797969 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -56.503 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -713.754593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.754593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.754593 (E_RNA) where: Base-Base interactions energy: -489.858 where: short stacking energy: -214.828 Base-Backbone interact. energy: -1.839 local terms energy: -222.057597 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -59.573 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -710.701614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.701614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.701614 (E_RNA) where: Base-Base interactions energy: -488.024 where: short stacking energy: -214.371 Base-Backbone interact. energy: 2.062 local terms energy: -224.740478 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -28.398 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -634.704811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.704811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.704811 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -206.012 Base-Backbone interact. energy: -1.796 local terms energy: -197.989171 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -31.234 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -583.485056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485056 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -170.730 Base-Backbone interact. energy: 1.215 local terms energy: -199.343819 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -43.588 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -460.162234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.162234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.162234 (E_RNA) where: Base-Base interactions energy: -295.537 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.999 local terms energy: -163.625853 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -25.822 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -455.877673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.877673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.877673 (E_RNA) where: Base-Base interactions energy: -295.106 where: short stacking energy: -114.802 Base-Backbone interact. energy: 0.069 local terms energy: -160.840847 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -20.290 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: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -293.316460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.316460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316460 (E_RNA) where: Base-Base interactions energy: -150.956 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.292 local terms energy: -142.068199 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -18.647 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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -226.162205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.162205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.162205 (E_RNA) where: Base-Base interactions energy: -90.771 where: short stacking energy: -63.382 Base-Backbone interact. energy: 0.358 local terms energy: -135.749878 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: 2.477 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -771.932108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.932108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.932108 (E_RNA) where: Base-Base interactions energy: -518.226 where: short stacking energy: -239.568 Base-Backbone interact. energy: -0.196 local terms energy: -253.509321 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -69.191 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -742.999794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.999794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.999794 (E_RNA) where: Base-Base interactions energy: -512.214 where: short stacking energy: -206.321 Base-Backbone interact. energy: -1.860 local terms energy: -228.926592 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -51.893 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -716.411171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.411171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.411171 (E_RNA) where: Base-Base interactions energy: -476.611 where: short stacking energy: -220.812 Base-Backbone interact. energy: -0.952 local terms energy: -238.848344 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -62.473 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -694.075581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.075581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.075581 (E_RNA) where: Base-Base interactions energy: -468.570 where: short stacking energy: -206.420 Base-Backbone interact. energy: -2.282 local terms energy: -223.223578 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -57.398 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: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -614.233654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.233654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.233654 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -177.598 Base-Backbone interact. energy: 0.207 local terms energy: -206.870984 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -44.492 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -562.202002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.202002 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.289 local terms energy: -182.955819 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -41.218 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -517.174859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.174859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.174859 (E_RNA) where: Base-Base interactions energy: -319.614 where: short stacking energy: -141.248 Base-Backbone interact. energy: -1.710 local terms energy: -195.850495 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -33.784 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -436.284892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.284892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.284892 (E_RNA) where: Base-Base interactions energy: -274.107 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.397 local terms energy: -161.780024 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -16.607 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -287.476283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.476283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.476283 (E_RNA) where: Base-Base interactions energy: -134.333 where: short stacking energy: -92.416 Base-Backbone interact. energy: 0.226 local terms energy: -153.368790 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -15.498 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -200.738885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.738885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.738885 (E_RNA) where: Base-Base interactions energy: -73.639 where: short stacking energy: -38.940 Base-Backbone interact. energy: -1.355 local terms energy: -125.744680 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: 3.836 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -790.211153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.211153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.211153 (E_RNA) where: Base-Base interactions energy: -554.861 where: short stacking energy: -235.391 Base-Backbone interact. energy: -0.617 local terms energy: -234.732319 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -68.675 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -746.766805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.766805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.766805 (E_RNA) where: Base-Base interactions energy: -499.487 where: short stacking energy: -228.220 Base-Backbone interact. energy: -2.346 local terms energy: -244.933310 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -67.537 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: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -721.964459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.964459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.964459 (E_RNA) where: Base-Base interactions energy: -504.291 where: short stacking energy: -210.590 Base-Backbone interact. energy: 0.441 local terms energy: -218.113830 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -55.385 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -692.570329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.570329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.570329 (E_RNA) where: Base-Base interactions energy: -475.845 where: short stacking energy: -181.731 Base-Backbone interact. energy: -0.488 local terms energy: -216.237043 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -45.513 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -615.192085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.192085 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -170.074 Base-Backbone interact. energy: -1.000 local terms energy: -202.497064 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -46.053 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -561.238323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.238323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238323 (E_RNA) where: Base-Base interactions energy: -361.383 where: short stacking energy: -153.356 Base-Backbone interact. energy: -1.668 local terms energy: -198.187556 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -38.021 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -545.199387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.199387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.199387 (E_RNA) where: Base-Base interactions energy: -370.779 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.893 local terms energy: -173.528246 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.960 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -478.147144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.147144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.147144 (E_RNA) where: Base-Base interactions energy: -315.815 where: short stacking energy: -153.615 Base-Backbone interact. energy: -1.457 local terms energy: -160.874707 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -29.533 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -238.327658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.327658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.327658 (E_RNA) where: Base-Base interactions energy: -116.962 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.938 local terms energy: -120.427964 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -216.130532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.130532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.130532 (E_RNA) where: Base-Base interactions energy: -76.650 where: short stacking energy: -57.584 Base-Backbone interact. energy: 1.058 local terms energy: -140.539399 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: 5.288 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -773.081404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.081404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.081404 (E_RNA) where: Base-Base interactions energy: -524.756 where: short stacking energy: -225.529 Base-Backbone interact. energy: -2.393 local terms energy: -245.932250 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -67.163 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: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -730.465023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.465023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.465023 (E_RNA) where: Base-Base interactions energy: -475.904 where: short stacking energy: -216.406 Base-Backbone interact. energy: -0.389 local terms energy: -254.172441 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -714.465432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.465432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.465432 (E_RNA) where: Base-Base interactions energy: -486.638 where: short stacking energy: -213.761 Base-Backbone interact. energy: -2.143 local terms energy: -225.685306 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -57.004 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: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -725.942135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.942135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.942135 (E_RNA) where: Base-Base interactions energy: -492.240 where: short stacking energy: -215.319 Base-Backbone interact. energy: -1.318 local terms energy: -232.383316 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -37.193 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -622.089094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.089094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.089094 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -180.399 Base-Backbone interact. energy: 2.786 local terms energy: -219.458117 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -50.312 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -568.653649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653649 (E_RNA) where: Base-Base interactions energy: -370.377 where: short stacking energy: -180.787 Base-Backbone interact. energy: -1.698 local terms energy: -196.579004 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.543 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: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -538.889323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.889323 (E_RNA) where: Base-Base interactions energy: -336.980 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.325 local terms energy: -201.584112 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -42.732 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -457.965331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.965331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.965331 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -133.659 Base-Backbone interact. energy: -1.274 local terms energy: -164.340365 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -30.362 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: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -214.142682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.142682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.142682 (E_RNA) where: Base-Base interactions energy: -77.933 where: short stacking energy: -54.870 Base-Backbone interact. energy: 0.337 local terms energy: -136.546522 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -28.278 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -211.517025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.517025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.517025 (E_RNA) where: Base-Base interactions energy: -86.677 where: short stacking energy: -46.147 Base-Backbone interact. energy: -0.946 local terms energy: -123.893896 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -5.478 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -754.685323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.685323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.685323 (E_RNA) where: Base-Base interactions energy: -533.348 where: short stacking energy: -224.377 Base-Backbone interact. energy: -0.969 local terms energy: -220.368564 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -61.392 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -730.001120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.001120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.001120 (E_RNA) where: Base-Base interactions energy: -494.565 where: short stacking energy: -221.784 Base-Backbone interact. energy: 2.019 local terms energy: -237.454532 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -63.662 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -700.739565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.739565 (E_RNA) where: Base-Base interactions energy: -473.680 where: short stacking energy: -209.489 Base-Backbone interact. energy: -2.503 local terms energy: -224.556450 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -59.260 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: 335 Temperature: 1.050000 Total energy: -676.242335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.242335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.242335 (E_RNA) where: Base-Base interactions energy: -463.203 where: short stacking energy: -183.207 Base-Backbone interact. energy: -2.959 local terms energy: -210.079867 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -52.558 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -617.929330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.929330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.929330 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -183.396 Base-Backbone interact. energy: -0.191 local terms energy: -200.794485 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -46.296 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -569.140388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.140388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140388 (E_RNA) where: Base-Base interactions energy: -373.796 where: short stacking energy: -176.879 Base-Backbone interact. energy: 1.858 local terms energy: -197.203074 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -44.623 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -530.700966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700966 (E_RNA) where: Base-Base interactions energy: -338.006 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.021 local terms energy: -192.674052 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -44.496 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -446.885328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.885328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.885328 (E_RNA) where: Base-Base interactions energy: -282.402 where: short stacking energy: -124.920 Base-Backbone interact. energy: 0.080 local terms energy: -164.563259 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -28.694 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -214.557390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.557390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.557390 (E_RNA) where: Base-Base interactions energy: -83.468 where: short stacking energy: -59.868 Base-Backbone interact. energy: -2.160 local terms energy: -128.928851 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: 0.806 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: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -227.088343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.088343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.088343 (E_RNA) where: Base-Base interactions energy: -84.744 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.260 local terms energy: -142.084673 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: 0.446 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -778.046241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.046241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.046241 (E_RNA) where: Base-Base interactions energy: -540.131 where: short stacking energy: -231.290 Base-Backbone interact. energy: -1.381 local terms energy: -236.535124 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -70.823 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -711.441066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.441066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.441066 (E_RNA) where: Base-Base interactions energy: -490.556 where: short stacking energy: -199.910 Base-Backbone interact. energy: -0.974 local terms energy: -219.910906 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -55.799 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: 336 Temperature: 1.000000 Total energy: -707.060809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.060809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.060809 (E_RNA) where: Base-Base interactions energy: -480.311 where: short stacking energy: -217.042 Base-Backbone interact. energy: -0.562 local terms energy: -226.187763 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -59.140 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -668.391117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.391117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.391117 (E_RNA) where: Base-Base interactions energy: -458.100 where: short stacking energy: -195.767 Base-Backbone interact. energy: -1.650 local terms energy: -208.640863 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -50.514 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -613.936597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.936597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.936597 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -175.893 Base-Backbone interact. energy: -0.738 local terms energy: -206.949449 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -46.086 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -559.721753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721753 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.383 local terms energy: -182.798722 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -43.043 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -476.368134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.368134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.368134 (E_RNA) where: Base-Base interactions energy: -306.496 where: short stacking energy: -132.402 Base-Backbone interact. energy: 1.462 local terms energy: -171.333906 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -30.047 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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -493.661476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661476 (E_RNA) where: Base-Base interactions energy: -320.926 where: short stacking energy: -136.039 Base-Backbone interact. energy: 1.692 local terms energy: -174.428088 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -38.991 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: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -229.165355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.165355 (E_RNA) where: Base-Base interactions energy: -94.140 where: short stacking energy: -63.942 Base-Backbone interact. energy: -0.554 local terms energy: -134.471474 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -207.696947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.696947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.696947 (E_RNA) where: Base-Base interactions energy: -71.527 where: short stacking energy: -60.081 Base-Backbone interact. energy: 0.774 local terms energy: -136.943439 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -5.668 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -784.732309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.732309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.732309 (E_RNA) where: Base-Base interactions energy: -531.506 where: short stacking energy: -218.816 Base-Backbone interact. energy: -1.594 local terms energy: -251.632385 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -74.078 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -687.807565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.807565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.807565 (E_RNA) where: Base-Base interactions energy: -468.507 where: short stacking energy: -204.589 Base-Backbone interact. energy: -3.104 local terms energy: -216.196597 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -55.969 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -715.746095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.746095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.746095 (E_RNA) where: Base-Base interactions energy: -487.050 where: short stacking energy: -210.132 Base-Backbone interact. energy: -0.340 local terms energy: -228.355631 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -61.489 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: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -683.248975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.248975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.248975 (E_RNA) where: Base-Base interactions energy: -493.250 where: short stacking energy: -215.695 Base-Backbone interact. energy: -0.466 local terms energy: -189.532559 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -56.930 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -670.690467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.690467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.690467 (E_RNA) where: Base-Base interactions energy: -473.313 where: short stacking energy: -186.768 Base-Backbone interact. energy: 7.889 local terms energy: -205.267021 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -43.985 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -550.754943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754943 (E_RNA) where: Base-Base interactions energy: -349.742 where: short stacking energy: -171.136 Base-Backbone interact. energy: -1.101 local terms energy: -199.911999 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -43.341 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -474.764075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.764075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.764075 (E_RNA) where: Base-Base interactions energy: -297.799 where: short stacking energy: -139.399 Base-Backbone interact. energy: 1.566 local terms energy: -178.530838 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -33.862 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -465.762487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.762487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.762487 (E_RNA) where: Base-Base interactions energy: -293.701 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.150 local terms energy: -171.911400 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -17.869 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -212.778164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.778164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.778164 (E_RNA) where: Base-Base interactions energy: -71.215 where: short stacking energy: -71.215 Base-Backbone interact. energy: -0.644 local terms energy: -140.918898 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -1.764 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -200.044489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.044489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.044489 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -53.005 Base-Backbone interact. energy: -0.121 local terms energy: -136.047332 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: 9.303 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: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -777.488246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.488246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.488246 (E_RNA) where: Base-Base interactions energy: -533.357 where: short stacking energy: -224.157 Base-Backbone interact. energy: -2.131 local terms energy: -242.000666 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -69.712 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -709.582646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.582646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.582646 (E_RNA) where: Base-Base interactions energy: -472.333 where: short stacking energy: -215.043 Base-Backbone interact. energy: -1.349 local terms energy: -235.900315 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -34.651 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -693.296069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.296069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.296069 (E_RNA) where: Base-Base interactions energy: -475.637 where: short stacking energy: -213.306 Base-Backbone interact. energy: -0.854 local terms energy: -216.804631 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -60.220 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -667.339195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.339195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.339195 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -197.300 Base-Backbone interact. energy: -1.171 local terms energy: -216.326755 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -29.928 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -680.290860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.290860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.290860 (E_RNA) where: Base-Base interactions energy: -478.935 where: short stacking energy: -203.300 Base-Backbone interact. energy: -1.057 local terms energy: -200.298703 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -46.583 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -547.261959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.261959 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -167.662 Base-Backbone interact. energy: 0.003 local terms energy: -181.960422 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -55.303 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -481.163361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.163361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.163361 (E_RNA) where: Base-Base interactions energy: -305.500 where: short stacking energy: -132.620 Base-Backbone interact. energy: 0.117 local terms energy: -175.780197 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -26.659 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -419.252694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.252694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.252694 (E_RNA) where: Base-Base interactions energy: -263.939 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.389 local terms energy: -154.924960 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -17.186 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: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -242.641989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.641989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.641989 (E_RNA) where: Base-Base interactions energy: -91.900 where: short stacking energy: -72.436 Base-Backbone interact. energy: 0.036 local terms energy: -150.778283 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -11.402 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: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -193.723935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.723935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.723935 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -57.360 Base-Backbone interact. energy: 2.467 local terms energy: -130.351288 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: 6.771 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -777.119168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.119168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.119168 (E_RNA) where: Base-Base interactions energy: -526.544 where: short stacking energy: -235.329 Base-Backbone interact. energy: -0.807 local terms energy: -249.768069 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -73.287 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -731.587016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.587016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.587016 (E_RNA) where: Base-Base interactions energy: -495.195 where: short stacking energy: -222.975 Base-Backbone interact. energy: -0.830 local terms energy: -235.562223 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -65.215 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -697.147033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.147033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.147033 (E_RNA) where: Base-Base interactions energy: -474.980 where: short stacking energy: -198.350 Base-Backbone interact. energy: 1.384 local terms energy: -223.550553 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -52.597 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -690.459275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.459275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.459275 (E_RNA) where: Base-Base interactions energy: -473.408 where: short stacking energy: -210.320 Base-Backbone interact. energy: -0.387 local terms energy: -216.663474 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -60.225 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -658.784928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.784928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.784928 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -189.580 Base-Backbone interact. energy: -0.929 local terms energy: -217.191895 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -54.034 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -556.010794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.010794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010794 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.810 local terms energy: -193.510792 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -43.625 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -441.676531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.676531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.676531 (E_RNA) where: Base-Base interactions energy: -283.583 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.155 local terms energy: -157.938109 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -19.183 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -450.958427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.958427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958427 (E_RNA) where: Base-Base interactions energy: -293.220 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.990 local terms energy: -156.748331 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -28.344 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -238.574918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.574918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.574918 (E_RNA) where: Base-Base interactions energy: -105.371 where: short stacking energy: -69.127 Base-Backbone interact. energy: 0.509 local terms energy: -133.713260 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -5.294 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -210.836083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.836083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.836083 (E_RNA) where: Base-Base interactions energy: -80.333 where: short stacking energy: -73.144 Base-Backbone interact. energy: 1.244 local terms energy: -131.747000 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -17.904 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -749.210766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.210766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.210766 (E_RNA) where: Base-Base interactions energy: -504.315 where: short stacking energy: -219.392 Base-Backbone interact. energy: -1.369 local terms energy: -243.527337 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -62.357 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -748.451901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.451901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.451901 (E_RNA) where: Base-Base interactions energy: -517.855 where: short stacking energy: -209.222 Base-Backbone interact. energy: -0.986 local terms energy: -229.610537 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -68.133 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -749.092099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.092099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.092099 (E_RNA) where: Base-Base interactions energy: -521.755 where: short stacking energy: -229.112 Base-Backbone interact. energy: -1.113 local terms energy: -226.223844 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -67.352 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -694.443553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.443553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.443553 (E_RNA) where: Base-Base interactions energy: -469.534 where: short stacking energy: -206.520 Base-Backbone interact. energy: -0.008 local terms energy: -224.901221 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -62.151 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -658.272566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.272566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.272566 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -186.370 Base-Backbone interact. energy: -0.753 local terms energy: -224.266201 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -53.897 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -592.047652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047652 (E_RNA) where: Base-Base interactions energy: -384.493 where: short stacking energy: -185.285 Base-Backbone interact. energy: -0.110 local terms energy: -207.444296 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -51.549 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -523.029168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.029168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.029168 (E_RNA) where: Base-Base interactions energy: -321.846 where: short stacking energy: -154.267 Base-Backbone interact. energy: -1.011 local terms energy: -200.171430 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -40.467 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -436.065560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.065560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.065560 (E_RNA) where: Base-Base interactions energy: -269.234 where: short stacking energy: -122.645 Base-Backbone interact. energy: 0.237 local terms energy: -167.068947 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -28.236 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -228.044678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.044678 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -80.960 Base-Backbone interact. energy: -1.176 local terms energy: -128.673727 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: 6.813 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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -205.567451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.567451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.567451 (E_RNA) where: Base-Base interactions energy: -69.519 where: short stacking energy: -67.018 Base-Backbone interact. energy: 0.350 local terms energy: -136.397844 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -4.023 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -741.937930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.937930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.937930 (E_RNA) where: Base-Base interactions energy: -508.620 where: short stacking energy: -224.989 Base-Backbone interact. energy: -1.193 local terms energy: -232.125030 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -65.465 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -740.334130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.334130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.334130 (E_RNA) where: Base-Base interactions energy: -508.967 where: short stacking energy: -220.930 Base-Backbone interact. energy: -1.239 local terms energy: -230.128960 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -63.739 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -756.731159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.731159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.731159 (E_RNA) where: Base-Base interactions energy: -522.185 where: short stacking energy: -240.912 Base-Backbone interact. energy: -0.347 local terms energy: -234.199619 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -66.598 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -684.207238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.207238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.207238 (E_RNA) where: Base-Base interactions energy: -472.506 where: short stacking energy: -214.897 Base-Backbone interact. energy: -0.664 local terms energy: -211.037389 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -56.668 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: 341 Temperature: 1.100000 Total energy: -656.809666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.809666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.809666 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -188.625 Base-Backbone interact. energy: -0.076 local terms energy: -209.816454 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -53.552 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -580.596843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596843 (E_RNA) where: Base-Base interactions energy: -390.558 where: short stacking energy: -150.589 Base-Backbone interact. energy: 1.951 local terms energy: -191.990267 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -34.390 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -557.930514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.930514 (E_RNA) where: Base-Base interactions energy: -360.803 where: short stacking energy: -162.602 Base-Backbone interact. energy: 3.083 local terms energy: -200.210028 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -45.766 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -455.647580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.647580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.647580 (E_RNA) where: Base-Base interactions energy: -287.058 where: short stacking energy: -125.591 Base-Backbone interact. energy: 0.006 local terms energy: -168.595685 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -22.684 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -217.470871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.470871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.470871 (E_RNA) where: Base-Base interactions energy: -78.627 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.624 local terms energy: -138.219732 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: 1.777 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -219.445770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.445770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.445770 (E_RNA) where: Base-Base interactions energy: -82.542 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.448 local terms energy: -136.456290 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -0.348 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: 342 Temperature: 0.900000 Total energy: -742.168848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.168848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.168848 (E_RNA) where: Base-Base interactions energy: -496.807 where: short stacking energy: -213.024 Base-Backbone interact. energy: -0.581 local terms energy: -244.780912 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -68.913 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -745.801850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.801850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.801850 (E_RNA) where: Base-Base interactions energy: -493.377 where: short stacking energy: -212.191 Base-Backbone interact. energy: -0.387 local terms energy: -252.037722 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -35.714 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: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -748.037365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.037365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.037365 (E_RNA) where: Base-Base interactions energy: -511.361 where: short stacking energy: -220.679 Base-Backbone interact. energy: -1.059 local terms energy: -235.617184 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -70.268 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -685.644681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.644681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.644681 (E_RNA) where: Base-Base interactions energy: -476.358 where: short stacking energy: -187.449 Base-Backbone interact. energy: -0.263 local terms energy: -209.023476 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -45.633 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -668.408239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.408239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.408239 (E_RNA) where: Base-Base interactions energy: -459.041 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.434 local terms energy: -208.932437 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -47.187 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -584.204944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204944 (E_RNA) where: Base-Base interactions energy: -377.510 where: short stacking energy: -169.195 Base-Backbone interact. energy: -1.951 local terms energy: -204.744573 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -45.634 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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -556.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.546038 (E_RNA) where: Base-Base interactions energy: -374.416 where: short stacking energy: -152.311 Base-Backbone interact. energy: 0.260 local terms energy: -182.390077 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -34.292 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -483.731507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.731507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.731507 (E_RNA) where: Base-Base interactions energy: -299.883 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.074 local terms energy: -183.774514 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -37.226 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -204.351978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.351978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.351978 (E_RNA) where: Base-Base interactions energy: -81.308 where: short stacking energy: -63.634 Base-Backbone interact. energy: -1.028 local terms energy: -122.016541 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: 7.664 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -235.558827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.558827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.558827 (E_RNA) where: Base-Base interactions energy: -111.126 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.690 local terms energy: -123.742744 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: 2.325 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -751.182751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.182751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.182751 (E_RNA) where: Base-Base interactions energy: -518.573 where: short stacking energy: -220.218 Base-Backbone interact. energy: -0.956 local terms energy: -231.654081 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -31.831 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -767.687117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.687117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.687117 (E_RNA) where: Base-Base interactions energy: -536.694 where: short stacking energy: -222.889 Base-Backbone interact. energy: 0.539 local terms energy: -231.532301 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -68.309 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -734.142973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.142973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.142973 (E_RNA) where: Base-Base interactions energy: -516.502 where: short stacking energy: -220.244 Base-Backbone interact. energy: -2.260 local terms energy: -215.380897 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -64.267 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: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -669.905661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.905661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.905661 (E_RNA) where: Base-Base interactions energy: -451.118 where: short stacking energy: -188.467 Base-Backbone interact. energy: 0.343 local terms energy: -219.130911 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -51.410 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -652.118239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.118239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.118239 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -192.151 Base-Backbone interact. energy: -1.792 local terms energy: -223.345433 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -58.818 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -573.478664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.478664 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -159.817 Base-Backbone interact. energy: -1.573 local terms energy: -194.819114 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -45.917 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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -567.528484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.528484 (E_RNA) where: Base-Base interactions energy: -365.149 where: short stacking energy: -163.811 Base-Backbone interact. energy: -1.018 local terms energy: -201.361560 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -42.961 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -479.751325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.751325 (E_RNA) where: Base-Base interactions energy: -318.561 where: short stacking energy: -153.347 Base-Backbone interact. energy: -1.136 local terms energy: -160.054336 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -33.239 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -225.961781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.961781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.961781 (E_RNA) where: Base-Base interactions energy: -90.507 where: short stacking energy: -77.210 Base-Backbone interact. energy: -1.239 local terms energy: -134.215177 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -0.501 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -211.883953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.883953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.883953 (E_RNA) where: Base-Base interactions energy: -96.064 where: short stacking energy: -64.080 Base-Backbone interact. energy: 1.239 local terms energy: -117.058831 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: 8.267 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: 344 Temperature: 0.900000 Total energy: -791.730561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.730561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.730561 (E_RNA) where: Base-Base interactions energy: -525.637 where: short stacking energy: -231.198 Base-Backbone interact. energy: 1.544 local terms energy: -267.637476 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -72.918 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -735.378450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.378450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.378450 (E_RNA) where: Base-Base interactions energy: -513.272 where: short stacking energy: -220.743 Base-Backbone interact. energy: -0.383 local terms energy: -221.723233 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -66.781 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -756.729715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.729715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.729715 (E_RNA) where: Base-Base interactions energy: -530.526 where: short stacking energy: -219.697 Base-Backbone interact. energy: -2.660 local terms energy: -223.543474 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -692.719322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.719322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.719322 (E_RNA) where: Base-Base interactions energy: -476.018 where: short stacking energy: -214.030 Base-Backbone interact. energy: -1.339 local terms energy: -215.362676 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -62.651 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -650.143678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.143678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.143678 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -187.604 Base-Backbone interact. energy: -0.828 local terms energy: -211.174305 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.072 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -626.652412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.652412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.652412 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -205.735 Base-Backbone interact. energy: -1.302 local terms energy: -202.618307 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -55.367 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -492.708061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.708061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.708061 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.860 local terms energy: -173.593533 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.263 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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -532.596186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.596186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.596186 (E_RNA) where: Base-Base interactions energy: -344.358 where: short stacking energy: -151.162 Base-Backbone interact. energy: -1.686 local terms energy: -186.552125 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -47.642 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -215.095679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.095679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.095679 (E_RNA) where: Base-Base interactions energy: -79.654 where: short stacking energy: -57.103 Base-Backbone interact. energy: 0.957 local terms energy: -136.398312 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -4.520 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: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -197.902293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.902293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.902293 (E_RNA) where: Base-Base interactions energy: -66.292 where: short stacking energy: -50.682 Base-Backbone interact. energy: -0.087 local terms energy: -131.523721 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: 4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -795.638498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.638498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.638498 (E_RNA) where: Base-Base interactions energy: -549.892 where: short stacking energy: -241.842 Base-Backbone interact. energy: -0.827 local terms energy: -244.919680 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -71.130 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: 345 Temperature: 0.950000 Total energy: -767.179110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.179110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.179110 (E_RNA) where: Base-Base interactions energy: -514.501 where: short stacking energy: -235.620 Base-Backbone interact. energy: 0.344 local terms energy: -253.022190 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -70.796 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -693.158060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.158060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.158060 (E_RNA) where: Base-Base interactions energy: -486.598 where: short stacking energy: -208.490 Base-Backbone interact. energy: -0.834 local terms energy: -205.725791 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -56.516 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -676.242572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.242572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.242572 (E_RNA) where: Base-Base interactions energy: -463.886 where: short stacking energy: -199.165 Base-Backbone interact. energy: -0.115 local terms energy: -212.240878 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -59.700 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -686.039176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.039176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.039176 (E_RNA) where: Base-Base interactions energy: -464.209 where: short stacking energy: -199.013 Base-Backbone interact. energy: 0.462 local terms energy: -222.292440 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -51.554 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -538.355007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.355007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.355007 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.953 local terms energy: -222.347389 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -43.728 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -526.915008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.915008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.915008 (E_RNA) where: Base-Base interactions energy: -346.137 where: short stacking energy: -148.238 Base-Backbone interact. energy: 0.025 local terms energy: -180.803093 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -35.558 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: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -549.568906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.568906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.568906 (E_RNA) where: Base-Base interactions energy: -342.064 where: short stacking energy: -169.605 Base-Backbone interact. energy: 1.589 local terms energy: -209.093506 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -50.065 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -219.177832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.177832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.177832 (E_RNA) where: Base-Base interactions energy: -107.166 where: short stacking energy: -72.684 Base-Backbone interact. energy: -0.357 local terms energy: -111.655051 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -3.417 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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -197.428306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.428306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.428306 (E_RNA) where: Base-Base interactions energy: -60.221 where: short stacking energy: -55.234 Base-Backbone interact. energy: 0.249 local terms energy: -137.456224 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: 3.366 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: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -780.627052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.627052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.627052 (E_RNA) where: Base-Base interactions energy: -526.296 where: short stacking energy: -226.755 Base-Backbone interact. energy: -0.251 local terms energy: -254.080086 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -74.145 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -761.622004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.622004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.622004 (E_RNA) where: Base-Base interactions energy: -529.124 where: short stacking energy: -231.429 Base-Backbone interact. energy: -0.540 local terms energy: -231.957823 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -66.467 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -702.061837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.061837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.061837 (E_RNA) where: Base-Base interactions energy: -475.144 where: short stacking energy: -206.856 Base-Backbone interact. energy: -1.625 local terms energy: -225.292383 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -53.897 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -674.171433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.171433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.171433 (E_RNA) where: Base-Base interactions energy: -467.628 where: short stacking energy: -203.715 Base-Backbone interact. energy: -1.130 local terms energy: -205.412952 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -54.796 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -655.232151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.232151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.232151 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -181.898 Base-Backbone interact. energy: -1.158 local terms energy: -207.101754 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -49.329 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -536.613211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.613211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.613211 (E_RNA) where: Base-Base interactions energy: -345.663 where: short stacking energy: -154.955 Base-Backbone interact. energy: 0.114 local terms energy: -191.064206 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -41.137 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: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -555.774242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.774242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774242 (E_RNA) where: Base-Base interactions energy: -360.939 where: short stacking energy: -177.928 Base-Backbone interact. energy: -1.676 local terms energy: -193.158584 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -41.248 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: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -501.202640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.202640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.202640 (E_RNA) where: Base-Base interactions energy: -311.820 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.280 local terms energy: -189.102626 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -42.973 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -215.393366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.393366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.393366 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -71.470 Base-Backbone interact. energy: -1.728 local terms energy: -127.727009 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: 1.387 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -192.640975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.640975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.640975 (E_RNA) where: Base-Base interactions energy: -72.921 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.835 local terms energy: -118.885882 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: 9.040 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -776.847341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.847341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.847341 (E_RNA) where: Base-Base interactions energy: -526.858 where: short stacking energy: -220.746 Base-Backbone interact. energy: -1.816 local terms energy: -248.172801 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -67.736 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: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -775.468472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.468472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.468472 (E_RNA) where: Base-Base interactions energy: -531.220 where: short stacking energy: -230.848 Base-Backbone interact. energy: 0.696 local terms energy: -244.944484 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -72.269 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: 347 Temperature: 1.000000 Total energy: -709.809286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.809286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.809286 (E_RNA) where: Base-Base interactions energy: -481.681 where: short stacking energy: -208.694 Base-Backbone interact. energy: -1.161 local terms energy: -226.966706 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -33.471 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -680.506044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.506044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.506044 (E_RNA) where: Base-Base interactions energy: -471.927 where: short stacking energy: -191.034 Base-Backbone interact. energy: -0.116 local terms energy: -208.463267 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -52.046 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -657.994287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.994287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.994287 (E_RNA) where: Base-Base interactions energy: -444.748 where: short stacking energy: -186.160 Base-Backbone interact. energy: -2.198 local terms energy: -211.048597 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -56.235 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -534.438513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438513 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -157.778 Base-Backbone interact. energy: 1.272 local terms energy: -196.713270 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -32.342 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: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -538.837614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837614 (E_RNA) where: Base-Base interactions energy: -347.253 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.601 local terms energy: -190.983878 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -38.434 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: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -497.853076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.853076 (E_RNA) where: Base-Base interactions energy: -318.180 where: short stacking energy: -130.559 Base-Backbone interact. energy: -1.166 local terms energy: -178.506804 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -38.895 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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -205.705666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.705666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.705666 (E_RNA) where: Base-Base interactions energy: -66.445 where: short stacking energy: -53.025 Base-Backbone interact. energy: 2.628 local terms energy: -141.889221 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -0.597 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -192.962787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.962787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.962787 (E_RNA) where: Base-Base interactions energy: -62.047 where: short stacking energy: -42.480 Base-Backbone interact. energy: 1.994 local terms energy: -132.909823 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -0.738 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: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -799.935347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.935347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.935347 (E_RNA) where: Base-Base interactions energy: -547.775 where: short stacking energy: -248.043 Base-Backbone interact. energy: -1.508 local terms energy: -250.653099 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -73.617 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -740.905023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.905023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.905023 (E_RNA) where: Base-Base interactions energy: -513.291 where: short stacking energy: -209.496 Base-Backbone interact. energy: -1.576 local terms energy: -226.038075 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -65.574 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -693.260752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.260752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.260752 (E_RNA) where: Base-Base interactions energy: -476.837 where: short stacking energy: -197.647 Base-Backbone interact. energy: -0.368 local terms energy: -216.056438 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -54.028 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -684.670863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.670863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.670863 (E_RNA) where: Base-Base interactions energy: -459.092 where: short stacking energy: -196.732 Base-Backbone interact. energy: -2.071 local terms energy: -223.507378 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -50.833 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -627.774836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.774836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.774836 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -193.798 Base-Backbone interact. energy: 0.162 local terms energy: -203.217633 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.119 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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -552.959439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.959439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959439 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.810 local terms energy: -201.026929 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -515.783542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.783542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783542 (E_RNA) where: Base-Base interactions energy: -328.377 where: short stacking energy: -143.753 Base-Backbone interact. energy: -2.253 local terms energy: -185.154375 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -34.613 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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -548.145125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.145125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145125 (E_RNA) where: Base-Base interactions energy: -365.503 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.580 local terms energy: -182.062465 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -45.237 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -227.481069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.481069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.481069 (E_RNA) where: Base-Base interactions energy: -96.896 where: short stacking energy: -77.164 Base-Backbone interact. energy: 0.371 local terms energy: -130.955541 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -1.294 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -207.300162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.300162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.300162 (E_RNA) where: Base-Base interactions energy: -72.513 where: short stacking energy: -66.814 Base-Backbone interact. energy: 3.058 local terms energy: -137.845075 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: 7.213 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: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -793.877109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.877109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.877109 (E_RNA) where: Base-Base interactions energy: -537.755 where: short stacking energy: -236.853 Base-Backbone interact. energy: -0.963 local terms energy: -255.159122 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -72.214 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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -763.542490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.542490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.542490 (E_RNA) where: Base-Base interactions energy: -514.875 where: short stacking energy: -230.509 Base-Backbone interact. energy: -0.322 local terms energy: -248.346328 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -73.580 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -673.336826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.336826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.336826 (E_RNA) where: Base-Base interactions energy: -460.671 where: short stacking energy: -204.914 Base-Backbone interact. energy: 2.104 local terms energy: -214.769565 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -55.116 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -678.969628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.969628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.969628 (E_RNA) where: Base-Base interactions energy: -457.776 where: short stacking energy: -207.988 Base-Backbone interact. energy: -0.397 local terms energy: -220.796227 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -49.867 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -631.060064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.060064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.060064 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -181.413 Base-Backbone interact. energy: 0.300 local terms energy: -197.164089 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -45.049 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -569.256811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256811 (E_RNA) where: Base-Base interactions energy: -355.666 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.651 local terms energy: -212.939526 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -55.792 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -446.104733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.104733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.104733 (E_RNA) where: Base-Base interactions energy: -282.929 where: short stacking energy: -135.766 Base-Backbone interact. energy: 0.290 local terms energy: -163.465863 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -29.309 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -521.830861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.830861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830861 (E_RNA) where: Base-Base interactions energy: -336.230 where: short stacking energy: -155.712 Base-Backbone interact. energy: 2.680 local terms energy: -188.280968 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -35.831 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -231.287676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.287676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.287676 (E_RNA) where: Base-Base interactions energy: -97.396 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.879 local terms energy: -133.012228 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: 3.980 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -247.312101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.312101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.312101 (E_RNA) where: Base-Base interactions energy: -103.086 where: short stacking energy: -87.122 Base-Backbone interact. energy: 1.418 local terms energy: -145.644349 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -8.292 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -789.451092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.451092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.451092 (E_RNA) where: Base-Base interactions energy: -548.172 where: short stacking energy: -245.814 Base-Backbone interact. energy: -1.053 local terms energy: -240.226641 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -73.173 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -761.377130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.377130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.377130 (E_RNA) where: Base-Base interactions energy: -525.160 where: short stacking energy: -236.316 Base-Backbone interact. energy: -0.758 local terms energy: -235.459594 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -69.593 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -702.345086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.345086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.345086 (E_RNA) where: Base-Base interactions energy: -476.167 where: short stacking energy: -221.456 Base-Backbone interact. energy: 0.751 local terms energy: -226.929791 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -61.142 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -675.432030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.432030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.432030 (E_RNA) where: Base-Base interactions energy: -468.272 where: short stacking energy: -207.502 Base-Backbone interact. energy: 2.882 local terms energy: -210.041951 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -58.818 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -621.248707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.248707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.248707 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -198.959 Base-Backbone interact. energy: -0.090 local terms energy: -206.009229 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.617 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -570.019674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019674 (E_RNA) where: Base-Base interactions energy: -375.367 where: short stacking energy: -156.808 Base-Backbone interact. energy: -1.256 local terms energy: -193.396458 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -39.673 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: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -550.702740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702740 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -170.777 Base-Backbone interact. energy: 0.093 local terms energy: -191.270930 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -47.462 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: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -439.201847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.201847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.201847 (E_RNA) where: Base-Base interactions energy: -266.766 where: short stacking energy: -134.526 Base-Backbone interact. energy: 0.411 local terms energy: -172.846794 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -28.190 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -208.418493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.418493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.418493 (E_RNA) where: Base-Base interactions energy: -74.666 where: short stacking energy: -67.553 Base-Backbone interact. energy: 2.811 local terms energy: -136.563534 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: 3.695 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -218.542046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.542046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.542046 (E_RNA) where: Base-Base interactions energy: -79.356 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.638 local terms energy: -138.548063 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: 1.137 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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -783.011451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.011451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.011451 (E_RNA) where: Base-Base interactions energy: -539.740 where: short stacking energy: -240.718 Base-Backbone interact. energy: -0.482 local terms energy: -242.789834 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -70.896 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -776.425357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.425357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.425357 (E_RNA) where: Base-Base interactions energy: -533.633 where: short stacking energy: -230.828 Base-Backbone interact. energy: -1.436 local terms energy: -241.357027 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -69.059 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -675.577757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.577757 (E_RNA) where: Base-Base interactions energy: -454.730 where: short stacking energy: -185.983 Base-Backbone interact. energy: -0.577 local terms energy: -220.271007 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -43.973 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -686.012722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.012722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.012722 (E_RNA) where: Base-Base interactions energy: -487.408 where: short stacking energy: -190.681 Base-Backbone interact. energy: -1.060 local terms energy: -197.544891 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -52.196 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -617.177007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.177007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.177007 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -183.960 Base-Backbone interact. energy: -0.597 local terms energy: -213.963797 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -51.617 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -550.456922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.456922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.456922 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -172.157 Base-Backbone interact. energy: 1.004 local terms energy: -177.123090 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -42.827 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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -561.229104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.229104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229104 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.299 local terms energy: -200.004242 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -43.711 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -473.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646244 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -128.938 Base-Backbone interact. energy: -1.117 local terms energy: -155.922649 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -29.401 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -208.871425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.871425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.871425 (E_RNA) where: Base-Base interactions energy: -78.445 where: short stacking energy: -78.445 Base-Backbone interact. energy: 7.907 local terms energy: -138.333636 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: 3.807 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: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -209.601154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.601154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.601154 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -63.007 Base-Backbone interact. energy: -0.073 local terms energy: -143.355517 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -13.496 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -775.918490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.918490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.918490 (E_RNA) where: Base-Base interactions energy: -537.785 where: short stacking energy: -244.291 Base-Backbone interact. energy: -0.568 local terms energy: -237.565146 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -69.788 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -757.332493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.332493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.332493 (E_RNA) where: Base-Base interactions energy: -529.775 where: short stacking energy: -230.097 Base-Backbone interact. energy: -1.159 local terms energy: -226.398042 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -70.087 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -713.662989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.662989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.662989 (E_RNA) where: Base-Base interactions energy: -505.331 where: short stacking energy: -209.333 Base-Backbone interact. energy: -0.898 local terms energy: -207.433459 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -54.512 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -693.398878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.398878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.398878 (E_RNA) where: Base-Base interactions energy: -474.980 where: short stacking energy: -192.336 Base-Backbone interact. energy: -1.717 local terms energy: -216.701827 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -54.068 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -612.383397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.383397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.383397 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.475 local terms energy: -192.916191 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -41.579 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: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -548.042898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042898 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.539 local terms energy: -191.936781 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -45.521 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -540.625666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.625666 (E_RNA) where: Base-Base interactions energy: -331.674 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.244 local terms energy: -208.707946 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -40.951 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: 352 Temperature: 1.250000 Total energy: -450.779994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.779994 (E_RNA) where: Base-Base interactions energy: -298.640 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.522 local terms energy: -151.617869 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -18.162 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: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -211.890585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.890585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.890585 (E_RNA) where: Base-Base interactions energy: -81.606 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.329 local terms energy: -129.955246 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: 5.685 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -188.710219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.710219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.710219 (E_RNA) where: Base-Base interactions energy: -74.164 where: short stacking energy: -55.771 Base-Backbone interact. energy: -1.984 local terms energy: -112.562481 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: 7.903 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: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -791.418211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.418211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.418211 (E_RNA) where: Base-Base interactions energy: -541.318 where: short stacking energy: -252.083 Base-Backbone interact. energy: -1.435 local terms energy: -248.665321 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -77.457 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -769.497355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.497355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.497355 (E_RNA) where: Base-Base interactions energy: -518.385 where: short stacking energy: -237.092 Base-Backbone interact. energy: -0.501 local terms energy: -250.611799 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -72.247 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -705.645211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.645211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.645211 (E_RNA) where: Base-Base interactions energy: -491.316 where: short stacking energy: -198.411 Base-Backbone interact. energy: 0.292 local terms energy: -214.621512 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -48.217 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -702.679567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.679567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.679567 (E_RNA) where: Base-Base interactions energy: -492.427 where: short stacking energy: -206.006 Base-Backbone interact. energy: -2.412 local terms energy: -207.840328 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -50.815 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: 353 Temperature: 1.100000 Total energy: -583.644165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644165 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -182.515 Base-Backbone interact. energy: -1.381 local terms energy: -197.298530 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -50.023 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -520.723238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.723238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.723238 (E_RNA) where: Base-Base interactions energy: -318.741 where: short stacking energy: -151.063 Base-Backbone interact. energy: -2.086 local terms energy: -199.896754 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -42.293 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -541.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.394351 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.433 local terms energy: -183.165514 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -43.249 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: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -487.402473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.402473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.402473 (E_RNA) where: Base-Base interactions energy: -311.409 where: short stacking energy: -122.274 Base-Backbone interact. energy: -1.297 local terms energy: -174.696286 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -24.372 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: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -217.000049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.000049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.000049 (E_RNA) where: Base-Base interactions energy: -93.371 where: short stacking energy: -59.375 Base-Backbone interact. energy: -0.953 local terms energy: -122.675757 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -21.728 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -200.480638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.480638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.480638 (E_RNA) where: Base-Base interactions energy: -67.263 where: short stacking energy: -57.373 Base-Backbone interact. energy: -0.771 local terms energy: -132.446826 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: 9.058 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -773.772662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.772662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.772662 (E_RNA) where: Base-Base interactions energy: -538.318 where: short stacking energy: -231.337 Base-Backbone interact. energy: -0.688 local terms energy: -234.766971 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -71.858 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -777.736016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.736016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.736016 (E_RNA) where: Base-Base interactions energy: -531.054 where: short stacking energy: -236.462 Base-Backbone interact. energy: -1.627 local terms energy: -245.055543 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -70.975 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -699.127359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.127359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.127359 (E_RNA) where: Base-Base interactions energy: -468.873 where: short stacking energy: -191.694 Base-Backbone interact. energy: -1.242 local terms energy: -229.011685 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -55.046 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -676.775753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.775753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.775753 (E_RNA) where: Base-Base interactions energy: -484.209 where: short stacking energy: -202.121 Base-Backbone interact. energy: 0.117 local terms energy: -192.684012 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.346 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: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -614.000396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.000396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.000396 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -197.386 Base-Backbone interact. energy: 0.076 local terms energy: -205.596241 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.867 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -570.100521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100521 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -172.876 Base-Backbone interact. energy: -2.183 local terms energy: -183.132567 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -37.843 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -554.260615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.260615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.260615 (E_RNA) where: Base-Base interactions energy: -353.365 where: short stacking energy: -165.944 Base-Backbone interact. energy: -1.478 local terms energy: -199.417500 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -47.275 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -439.719415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.719415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.719415 (E_RNA) where: Base-Base interactions energy: -280.846 where: short stacking energy: -132.038 Base-Backbone interact. energy: 0.929 local terms energy: -159.802574 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -25.380 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -226.779489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.779489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.779489 (E_RNA) where: Base-Base interactions energy: -85.626 where: short stacking energy: -76.604 Base-Backbone interact. energy: 3.649 local terms energy: -144.803160 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -5.949 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -202.709468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.709468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.709468 (E_RNA) where: Base-Base interactions energy: -69.474 where: short stacking energy: -49.795 Base-Backbone interact. energy: -1.196 local terms energy: -132.039637 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: 6.490 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: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -794.152115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.152115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.152115 (E_RNA) where: Base-Base interactions energy: -547.850 where: short stacking energy: -244.039 Base-Backbone interact. energy: -2.415 local terms energy: -243.886920 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -73.787 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: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -771.868452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.868452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.868452 (E_RNA) where: Base-Base interactions energy: -521.847 where: short stacking energy: -219.067 Base-Backbone interact. energy: -0.567 local terms energy: -249.454679 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -69.495 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -698.451412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.451412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.451412 (E_RNA) where: Base-Base interactions energy: -485.872 where: short stacking energy: -198.574 Base-Backbone interact. energy: -1.077 local terms energy: -211.502081 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -56.514 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -682.413687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.413687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.413687 (E_RNA) where: Base-Base interactions energy: -453.235 where: short stacking energy: -194.749 Base-Backbone interact. energy: 0.203 local terms energy: -229.381345 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -55.909 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -614.703800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.703800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.703800 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -199.626 Base-Backbone interact. energy: -0.490 local terms energy: -208.610007 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -54.496 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: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -550.236061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.236061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.236061 (E_RNA) where: Base-Base interactions energy: -357.159 where: short stacking energy: -157.603 Base-Backbone interact. energy: 1.672 local terms energy: -194.749138 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -36.457 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -542.933532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.933532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933532 (E_RNA) where: Base-Base interactions energy: -343.634 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.344 local terms energy: -198.955820 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -39.767 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -439.947529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.947529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.947529 (E_RNA) where: Base-Base interactions energy: -293.642 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.677 local terms energy: -145.628988 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -7.783 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -215.877163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.877163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.877163 (E_RNA) where: Base-Base interactions energy: -83.224 where: short stacking energy: -76.829 Base-Backbone interact. energy: 0.851 local terms energy: -133.504076 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -3.579 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -219.999560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.999560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.999560 (E_RNA) where: Base-Base interactions energy: -97.570 where: short stacking energy: -70.171 Base-Backbone interact. energy: -1.269 local terms energy: -121.160490 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: 2.388 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -785.628269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.628269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.628269 (E_RNA) where: Base-Base interactions energy: -531.477 where: short stacking energy: -232.521 Base-Backbone interact. energy: -0.544 local terms energy: -253.606885 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -70.741 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -777.457445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.457445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.457445 (E_RNA) where: Base-Base interactions energy: -534.169 where: short stacking energy: -232.325 Base-Backbone interact. energy: -1.120 local terms energy: -242.167716 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -73.316 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -710.436101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.436101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.436101 (E_RNA) where: Base-Base interactions energy: -503.010 where: short stacking energy: -206.535 Base-Backbone interact. energy: -1.020 local terms energy: -206.405623 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -52.291 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -706.586038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.586038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.586038 (E_RNA) where: Base-Base interactions energy: -496.603 where: short stacking energy: -206.345 Base-Backbone interact. energy: -1.035 local terms energy: -208.947998 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -51.911 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -622.720746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.720746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.720746 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -201.901 Base-Backbone interact. energy: -1.377 local terms energy: -211.844290 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -52.814 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -490.804243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.804243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804243 (E_RNA) where: Base-Base interactions energy: -302.516 where: short stacking energy: -131.643 Base-Backbone interact. energy: -1.099 local terms energy: -187.189290 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -29.292 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -543.693340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.693340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.693340 (E_RNA) where: Base-Base interactions energy: -349.347 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.445 local terms energy: -193.901462 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -43.216 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: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -458.848350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.848350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.848350 (E_RNA) where: Base-Base interactions energy: -286.478 where: short stacking energy: -132.372 Base-Backbone interact. energy: -1.201 local terms energy: -171.170154 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -20.665 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -250.457049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.457049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.457049 (E_RNA) where: Base-Base interactions energy: -120.595 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.897 local terms energy: -128.964505 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -5.458 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -226.727372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.727372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.727372 (E_RNA) where: Base-Base interactions energy: -90.422 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.414 local terms energy: -135.890963 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: 0.186 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -777.394114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.394114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.394114 (E_RNA) where: Base-Base interactions energy: -524.344 where: short stacking energy: -217.512 Base-Backbone interact. energy: -1.210 local terms energy: -251.840371 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -70.439 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -775.049589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.049589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.049589 (E_RNA) where: Base-Base interactions energy: -537.642 where: short stacking energy: -235.355 Base-Backbone interact. energy: -0.689 local terms energy: -236.718011 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -29.992 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -696.513400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.513400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.513400 (E_RNA) where: Base-Base interactions energy: -484.630 where: short stacking energy: -198.432 Base-Backbone interact. energy: -1.174 local terms energy: -210.709905 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -55.807 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -705.711444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.711444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.711444 (E_RNA) where: Base-Base interactions energy: -479.245 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.150 local terms energy: -226.316008 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -48.846 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -615.167420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.167420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.167420 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -190.440 Base-Backbone interact. energy: -1.052 local terms energy: -216.669128 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -50.487 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -589.303540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303540 (E_RNA) where: Base-Base interactions energy: -379.418 where: short stacking energy: -188.310 Base-Backbone interact. energy: -1.066 local terms energy: -208.819675 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -53.794 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -471.195130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.195130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.195130 (E_RNA) where: Base-Base interactions energy: -289.885 where: short stacking energy: -122.966 Base-Backbone interact. energy: 0.363 local terms energy: -181.673269 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -27.618 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -469.144509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.144509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.144509 (E_RNA) where: Base-Base interactions energy: -298.795 where: short stacking energy: -125.789 Base-Backbone interact. energy: 0.405 local terms energy: -170.754994 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -27.482 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: 357 Temperature: 1.300000 Total energy: -243.698916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.698916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.698916 (E_RNA) where: Base-Base interactions energy: -114.199 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.658 local terms energy: -128.841662 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -21.921 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -203.556124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.556124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.556124 (E_RNA) where: Base-Base interactions energy: -78.182 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.659 local terms energy: -124.715908 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -1.686 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -812.377475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.377475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.377475 (E_RNA) where: Base-Base interactions energy: -569.488 where: short stacking energy: -247.395 Base-Backbone interact. energy: -1.086 local terms energy: -241.804089 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -72.955 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: 358 Temperature: 0.950000 Total energy: -778.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.590947 (E_RNA) where: Base-Base interactions energy: -539.593 where: short stacking energy: -233.643 Base-Backbone interact. energy: -1.422 local terms energy: -237.576105 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -66.961 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -708.876814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.876814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.876814 (E_RNA) where: Base-Base interactions energy: -494.251 where: short stacking energy: -202.849 Base-Backbone interact. energy: -0.366 local terms energy: -214.259130 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -33.611 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -688.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.639675 (E_RNA) where: Base-Base interactions energy: -473.570 where: short stacking energy: -211.594 Base-Backbone interact. energy: 0.447 local terms energy: -215.516312 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -53.831 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -622.399058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.399058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.399058 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -190.970 Base-Backbone interact. energy: -0.284 local terms energy: -214.316927 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -48.724 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -578.427395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427395 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -178.275 Base-Backbone interact. energy: -0.112 local terms energy: -203.707169 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -49.034 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -494.958411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.958411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.958411 (E_RNA) where: Base-Base interactions energy: -312.748 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.224 local terms energy: -181.986494 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -30.922 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: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -462.664382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.664382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.664382 (E_RNA) where: Base-Base interactions energy: -299.300 where: short stacking energy: -136.525 Base-Backbone interact. energy: 0.670 local terms energy: -164.034540 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -31.911 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -209.155951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.155951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.155951 (E_RNA) where: Base-Base interactions energy: -75.852 where: short stacking energy: -63.121 Base-Backbone interact. energy: 0.552 local terms energy: -133.855945 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -2.081 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -205.579051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.579051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.579051 (E_RNA) where: Base-Base interactions energy: -93.993 where: short stacking energy: -68.960 Base-Backbone interact. energy: -0.422 local terms energy: -111.164156 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: 6.603 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: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -807.618392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.618392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.618392 (E_RNA) where: Base-Base interactions energy: -552.711 where: short stacking energy: -245.850 Base-Backbone interact. energy: -1.706 local terms energy: -253.202072 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -77.191 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: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -770.391305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.391305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.391305 (E_RNA) where: Base-Base interactions energy: -527.887 where: short stacking energy: -225.441 Base-Backbone interact. energy: 0.098 local terms energy: -242.602315 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -72.316 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -711.845876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.845876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.845876 (E_RNA) where: Base-Base interactions energy: -497.475 where: short stacking energy: -208.175 Base-Backbone interact. energy: -1.490 local terms energy: -212.880913 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -57.270 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -691.662976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.662976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.662976 (E_RNA) where: Base-Base interactions energy: -476.035 where: short stacking energy: -203.843 Base-Backbone interact. energy: -0.314 local terms energy: -215.313757 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -23.018 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -631.000974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.000974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.000974 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -182.711 Base-Backbone interact. energy: -1.519 local terms energy: -198.614150 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -45.650 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -551.576042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.576042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.576042 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.869 local terms energy: -208.861203 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -47.354 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -468.966184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.966184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.966184 (E_RNA) where: Base-Base interactions energy: -296.869 where: short stacking energy: -138.320 Base-Backbone interact. energy: -2.343 local terms energy: -169.754131 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -32.461 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -475.233064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.233064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.233064 (E_RNA) where: Base-Base interactions energy: -296.816 where: short stacking energy: -149.726 Base-Backbone interact. energy: -1.744 local terms energy: -176.673057 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -28.819 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: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -238.911398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.911398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911398 (E_RNA) where: Base-Base interactions energy: -93.288 where: short stacking energy: -64.747 Base-Backbone interact. energy: -0.829 local terms energy: -144.794030 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -6.021 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -229.831627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.831627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.831627 (E_RNA) where: Base-Base interactions energy: -91.803 where: short stacking energy: -82.705 Base-Backbone interact. energy: -0.951 local terms energy: -137.077360 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -2.995 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -809.963860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.963860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.963860 (E_RNA) where: Base-Base interactions energy: -572.098 where: short stacking energy: -249.779 Base-Backbone interact. energy: -1.796 local terms energy: -236.069639 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -72.310 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: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -774.551308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.551308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.551308 (E_RNA) where: Base-Base interactions energy: -539.248 where: short stacking energy: -232.929 Base-Backbone interact. energy: 0.638 local terms energy: -235.941129 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -70.911 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -709.814660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.814660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.814660 (E_RNA) where: Base-Base interactions energy: -483.631 where: short stacking energy: -205.639 Base-Backbone interact. energy: -0.443 local terms energy: -225.741473 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -698.590913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.590913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.590913 (E_RNA) where: Base-Base interactions energy: -480.770 where: short stacking energy: -196.873 Base-Backbone interact. energy: 0.608 local terms energy: -218.428598 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -53.087 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -651.130793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.130793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.130793 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -186.914 Base-Backbone interact. energy: -3.448 local terms energy: -215.826990 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -56.379 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -548.441470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441470 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.222 local terms energy: -176.827919 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -40.898 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: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -521.196540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196540 (E_RNA) where: Base-Base interactions energy: -346.039 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.792 local terms energy: -174.365008 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -31.176 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -472.302931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.302931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.302931 (E_RNA) where: Base-Base interactions energy: -316.603 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.910 local terms energy: -154.789369 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -26.812 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: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -228.947241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.947241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.947241 (E_RNA) where: Base-Base interactions energy: -97.671 where: short stacking energy: -90.909 Base-Backbone interact. energy: -1.577 local terms energy: -129.699481 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -5.256 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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -202.737613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.737613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.737613 (E_RNA) where: Base-Base interactions energy: -59.114 where: short stacking energy: -50.271 Base-Backbone interact. energy: 0.937 local terms energy: -144.560452 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -5.058 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: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -799.437143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.437143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.437143 (E_RNA) where: Base-Base interactions energy: -549.183 where: short stacking energy: -237.056 Base-Backbone interact. energy: -0.988 local terms energy: -249.265862 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -74.686 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: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -759.059175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.059175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.059175 (E_RNA) where: Base-Base interactions energy: -528.302 where: short stacking energy: -227.873 Base-Backbone interact. energy: -1.048 local terms energy: -229.709763 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -705.031967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.031967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.031967 (E_RNA) where: Base-Base interactions energy: -481.882 where: short stacking energy: -199.583 Base-Backbone interact. energy: -2.623 local terms energy: -220.526251 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -49.856 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -691.605432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.605432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.605432 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -182.657 Base-Backbone interact. energy: -1.727 local terms energy: -223.597612 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -35.161 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -649.492029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.492029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.492029 (E_RNA) where: Base-Base interactions energy: -454.732 where: short stacking energy: -208.433 Base-Backbone interact. energy: -0.546 local terms energy: -194.214350 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -51.154 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -561.116869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116869 (E_RNA) where: Base-Base interactions energy: -359.633 where: short stacking energy: -183.865 Base-Backbone interact. energy: -0.791 local terms energy: -200.693283 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -52.120 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -526.694812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.694812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694812 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.405 local terms energy: -175.027826 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -33.196 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -458.381610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.381610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.381610 (E_RNA) where: Base-Base interactions energy: -298.557 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.475 local terms energy: -159.349143 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -30.631 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -243.554489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.554489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.554489 (E_RNA) where: Base-Base interactions energy: -91.650 where: short stacking energy: -87.719 Base-Backbone interact. energy: 1.309 local terms energy: -153.213731 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -13.795 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -202.079069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.079069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.079069 (E_RNA) where: Base-Base interactions energy: -70.767 where: short stacking energy: -50.697 Base-Backbone interact. energy: -1.179 local terms energy: -130.133583 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: 2.316 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -807.712499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.712499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.712499 (E_RNA) where: Base-Base interactions energy: -545.224 where: short stacking energy: -250.841 Base-Backbone interact. energy: -1.657 local terms energy: -260.831352 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -77.842 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: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -763.442968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.442968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.442968 (E_RNA) where: Base-Base interactions energy: -530.055 where: short stacking energy: -227.882 Base-Backbone interact. energy: -0.166 local terms energy: -233.222196 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -66.531 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: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -713.859003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.859003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.859003 (E_RNA) where: Base-Base interactions energy: -484.935 where: short stacking energy: -207.391 Base-Backbone interact. energy: -1.067 local terms energy: -227.856423 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -53.171 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -674.074693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.074693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.074693 (E_RNA) where: Base-Base interactions energy: -460.013 where: short stacking energy: -214.171 Base-Backbone interact. energy: -0.807 local terms energy: -213.255106 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -57.875 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -662.735152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.735152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.735152 (E_RNA) where: Base-Base interactions energy: -467.565 where: short stacking energy: -193.528 Base-Backbone interact. energy: -0.881 local terms energy: -194.288939 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.039 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -557.075809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075809 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.548 local terms energy: -208.053768 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -43.143 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -520.361167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.361167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361167 (E_RNA) where: Base-Base interactions energy: -334.923 where: short stacking energy: -147.677 Base-Backbone interact. energy: -1.196 local terms energy: -184.241744 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -46.921 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -436.988009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.988009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.988009 (E_RNA) where: Base-Base interactions energy: -276.961 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.287 local terms energy: -159.740408 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -26.726 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -203.953533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.953533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.953533 (E_RNA) where: Base-Base interactions energy: -69.508 where: short stacking energy: -55.535 Base-Backbone interact. energy: -0.984 local terms energy: -133.461495 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: 2.715 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -193.584920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.584920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.584920 (E_RNA) where: Base-Base interactions energy: -92.011 where: short stacking energy: -61.746 Base-Backbone interact. energy: -0.651 local terms energy: -100.923230 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: 10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -807.747590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.747590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.747590 (E_RNA) where: Base-Base interactions energy: -540.583 where: short stacking energy: -246.602 Base-Backbone interact. energy: -1.574 local terms energy: -265.589731 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -78.534 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -775.743594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.743594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.743594 (E_RNA) where: Base-Base interactions energy: -529.588 where: short stacking energy: -226.749 Base-Backbone interact. energy: -0.592 local terms energy: -245.563887 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -68.324 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -708.035286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.035286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.035286 (E_RNA) where: Base-Base interactions energy: -498.199 where: short stacking energy: -204.033 Base-Backbone interact. energy: -2.492 local terms energy: -207.344233 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -53.401 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -684.595383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.595383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.595383 (E_RNA) where: Base-Base interactions energy: -476.963 where: short stacking energy: -207.998 Base-Backbone interact. energy: -0.252 local terms energy: -207.380842 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -32.040 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -646.837973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.837973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.837973 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -193.532 Base-Backbone interact. energy: -3.459 local terms energy: -221.469648 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -61.170 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -547.314681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.314681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.314681 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.687 local terms energy: -179.742455 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -38.734 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -503.032482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032482 (E_RNA) where: Base-Base interactions energy: -320.287 where: short stacking energy: -153.543 Base-Backbone interact. energy: 0.053 local terms energy: -182.798030 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -41.942 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -419.928598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.928598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.928598 (E_RNA) where: Base-Base interactions energy: -272.858 where: short stacking energy: -114.749 Base-Backbone interact. energy: 0.021 local terms energy: -147.091365 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -24.048 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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -212.793511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.793511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.793511 (E_RNA) where: Base-Base interactions energy: -77.829 where: short stacking energy: -64.598 Base-Backbone interact. energy: 0.252 local terms energy: -135.216224 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -3.369 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: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -253.465848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.465848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.465848 (E_RNA) where: Base-Base interactions energy: -117.332 where: short stacking energy: -77.155 Base-Backbone interact. energy: -0.669 local terms energy: -135.465239 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -5.839 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -777.723697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.723697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.723697 (E_RNA) where: Base-Base interactions energy: -530.778 where: short stacking energy: -228.514 Base-Backbone interact. energy: -0.357 local terms energy: -246.589278 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -71.126 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -787.630250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.630250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.630250 (E_RNA) where: Base-Base interactions energy: -539.038 where: short stacking energy: -238.530 Base-Backbone interact. energy: 0.082 local terms energy: -248.673698 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -75.075 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -722.765862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.765862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.765862 (E_RNA) where: Base-Base interactions energy: -474.099 where: short stacking energy: -200.257 Base-Backbone interact. energy: -1.066 local terms energy: -247.601617 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -60.576 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -692.762179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.762179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.762179 (E_RNA) where: Base-Base interactions energy: -479.940 where: short stacking energy: -200.980 Base-Backbone interact. energy: 0.215 local terms energy: -213.037018 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -54.536 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: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -643.144575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.144575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.144575 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -198.403 Base-Backbone interact. energy: -1.382 local terms energy: -206.493115 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -57.067 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: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -531.670146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.670146 (E_RNA) where: Base-Base interactions energy: -358.962 where: short stacking energy: -165.242 Base-Backbone interact. energy: 0.216 local terms energy: -172.923904 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -39.309 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -496.235764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.235764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.235764 (E_RNA) where: Base-Base interactions energy: -329.072 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.658 local terms energy: -166.505002 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -34.505 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: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -441.679714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.679714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.679714 (E_RNA) where: Base-Base interactions energy: -284.687 where: short stacking energy: -125.954 Base-Backbone interact. energy: -0.688 local terms energy: -156.304899 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -27.120 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: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -246.771728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.771728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.771728 (E_RNA) where: Base-Base interactions energy: -116.779 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.911 local terms energy: -129.080891 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -0.568 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -202.144368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.144368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.144368 (E_RNA) where: Base-Base interactions energy: -67.587 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.620 local terms energy: -133.937474 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: 2.881 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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -791.866233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.866233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.866233 (E_RNA) where: Base-Base interactions energy: -541.261 where: short stacking energy: -229.954 Base-Backbone interact. energy: -1.763 local terms energy: -248.841841 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -71.094 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: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -738.821161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.821161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.821161 (E_RNA) where: Base-Base interactions energy: -499.877 where: short stacking energy: -215.149 Base-Backbone interact. energy: -0.561 local terms energy: -238.383141 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -37.330 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: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -782.611632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.611632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.611632 (E_RNA) where: Base-Base interactions energy: -527.594 where: short stacking energy: -231.563 Base-Backbone interact. energy: -1.725 local terms energy: -253.293125 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -69.858 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: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -661.460645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.460645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.460645 (E_RNA) where: Base-Base interactions energy: -441.661 where: short stacking energy: -201.206 Base-Backbone interact. energy: -1.483 local terms energy: -218.316538 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -36.241 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -657.220704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.220704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.220704 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -177.783 Base-Backbone interact. energy: -2.615 local terms energy: -211.940377 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -46.220 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: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -554.110658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.110658 (E_RNA) where: Base-Base interactions energy: -344.531 where: short stacking energy: -136.770 Base-Backbone interact. energy: -2.485 local terms energy: -207.094984 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -45.053 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -524.450431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.450431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.450431 (E_RNA) where: Base-Base interactions energy: -329.443 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.764 local terms energy: -194.243467 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -465.410174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.410174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.410174 (E_RNA) where: Base-Base interactions energy: -290.104 where: short stacking energy: -133.347 Base-Backbone interact. energy: 0.265 local terms energy: -175.570938 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -30.172 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -218.529225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.529225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.529225 (E_RNA) where: Base-Base interactions energy: -96.072 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.756 local terms energy: -121.700899 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.212 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -196.519308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.519308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.519308 (E_RNA) where: Base-Base interactions energy: -71.688 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.892 local terms energy: -123.939125 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: 6.003 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -795.637116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.637116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.637116 (E_RNA) where: Base-Base interactions energy: -551.602 where: short stacking energy: -236.097 Base-Backbone interact. energy: -0.877 local terms energy: -243.158392 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -72.986 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -731.406612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.406612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.406612 (E_RNA) where: Base-Base interactions energy: -493.922 where: short stacking energy: -219.222 Base-Backbone interact. energy: -0.533 local terms energy: -236.952306 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -59.625 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -768.828636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.828636 (E_RNA) where: Base-Base interactions energy: -527.369 where: short stacking energy: -226.006 Base-Backbone interact. energy: -0.346 local terms energy: -241.113978 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -69.735 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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -652.413462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.413462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.413462 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -191.869 Base-Backbone interact. energy: -1.794 local terms energy: -206.728612 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -49.862 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -657.051614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.051614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.051614 (E_RNA) where: Base-Base interactions energy: -454.962 where: short stacking energy: -200.233 Base-Backbone interact. energy: -1.543 local terms energy: -200.546151 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -50.406 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -528.312348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.312348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.312348 (E_RNA) where: Base-Base interactions energy: -357.709 where: short stacking energy: -166.770 Base-Backbone interact. energy: -1.780 local terms energy: -168.823810 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -35.734 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -524.302493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.302493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.302493 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -156.938 Base-Backbone interact. energy: 1.206 local terms energy: -167.399863 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -36.918 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -447.176671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.176671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.176671 (E_RNA) where: Base-Base interactions energy: -278.008 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.894 local terms energy: -168.275017 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -32.726 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -237.404681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.404681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.404681 (E_RNA) where: Base-Base interactions energy: -85.568 where: short stacking energy: -67.846 Base-Backbone interact. energy: -1.208 local terms energy: -150.628467 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -28.584 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -202.741423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.741423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.741423 (E_RNA) where: Base-Base interactions energy: -86.603 where: short stacking energy: -65.080 Base-Backbone interact. energy: -1.003 local terms energy: -115.136101 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: 1.428 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: 367 Temperature: 0.900000 Total energy: -799.300593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.300593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.300593 (E_RNA) where: Base-Base interactions energy: -550.534 where: short stacking energy: -240.144 Base-Backbone interact. energy: -1.426 local terms energy: -247.340131 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -75.083 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -733.002876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.002876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.002876 (E_RNA) where: Base-Base interactions energy: -496.109 where: short stacking energy: -199.668 Base-Backbone interact. energy: -0.707 local terms energy: -236.186772 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -56.450 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -755.191714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.191714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.191714 (E_RNA) where: Base-Base interactions energy: -519.003 where: short stacking energy: -220.392 Base-Backbone interact. energy: 0.984 local terms energy: -237.172730 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -66.652 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: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -669.736874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.736874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.736874 (E_RNA) where: Base-Base interactions energy: -475.403 where: short stacking energy: -206.675 Base-Backbone interact. energy: 1.384 local terms energy: -195.717799 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -52.953 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -663.584868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.584868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.584868 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -197.796 Base-Backbone interact. energy: -3.726 local terms energy: -220.139503 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -37.707 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -560.930861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.930861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.930861 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -166.532 Base-Backbone interact. energy: 2.271 local terms energy: -204.010518 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -46.599 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -506.604997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.604997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.604997 (E_RNA) where: Base-Base interactions energy: -320.182 where: short stacking energy: -149.824 Base-Backbone interact. energy: -1.145 local terms energy: -185.277908 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -37.888 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -477.969741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.969741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.969741 (E_RNA) where: Base-Base interactions energy: -297.005 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.023 local terms energy: -180.942015 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -26.872 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -267.237862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.237862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.237862 (E_RNA) where: Base-Base interactions energy: -136.166 where: short stacking energy: -92.535 Base-Backbone interact. energy: -0.681 local terms energy: -130.391086 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -6.969 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -195.744807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.744807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.744807 (E_RNA) where: Base-Base interactions energy: -82.515 where: short stacking energy: -77.582 Base-Backbone interact. energy: -1.388 local terms energy: -111.841699 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -2.164 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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -800.604681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.604681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.604681 (E_RNA) where: Base-Base interactions energy: -539.902 where: short stacking energy: -237.118 Base-Backbone interact. energy: -3.073 local terms energy: -257.630273 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -75.985 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -723.944637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.944637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.944637 (E_RNA) where: Base-Base interactions energy: -488.350 where: short stacking energy: -202.112 Base-Backbone interact. energy: -0.588 local terms energy: -235.006783 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -55.394 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -732.237242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.237242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.237242 (E_RNA) where: Base-Base interactions energy: -486.442 where: short stacking energy: -199.332 Base-Backbone interact. energy: -1.018 local terms energy: -244.777799 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -34.994 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -696.944383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.944383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.944383 (E_RNA) where: Base-Base interactions energy: -474.852 where: short stacking energy: -203.074 Base-Backbone interact. energy: -2.688 local terms energy: -219.403619 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -49.140 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -657.905017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.905017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.905017 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -193.342 Base-Backbone interact. energy: -0.387 local terms energy: -231.005186 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -57.341 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -585.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576246 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -174.950 Base-Backbone interact. energy: -1.743 local terms energy: -193.385854 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -453.052511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.052511 (E_RNA) where: Base-Base interactions energy: -288.605 where: short stacking energy: -123.704 Base-Backbone interact. energy: 2.382 local terms energy: -166.829691 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -34.307 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: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -490.118922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.118922 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.514 local terms energy: -165.539390 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -34.778 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -232.993358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.993358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993358 (E_RNA) where: Base-Base interactions energy: -85.867 where: short stacking energy: -82.185 Base-Backbone interact. energy: -0.331 local terms energy: -146.795754 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -13.488 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -214.568147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.568147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.568147 (E_RNA) where: Base-Base interactions energy: -80.930 where: short stacking energy: -60.675 Base-Backbone interact. energy: -1.558 local terms energy: -132.079752 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: 4.641 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: 369 Temperature: 0.900000 Total energy: -804.470571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.470571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.470571 (E_RNA) where: Base-Base interactions energy: -561.279 where: short stacking energy: -241.713 Base-Backbone interact. energy: -0.330 local terms energy: -242.862174 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -70.536 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -725.817926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.817926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.817926 (E_RNA) where: Base-Base interactions energy: -500.013 where: short stacking energy: -192.522 Base-Backbone interact. energy: -0.257 local terms energy: -225.547404 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -748.999987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.999987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.999987 (E_RNA) where: Base-Base interactions energy: -502.907 where: short stacking energy: -225.129 Base-Backbone interact. energy: -0.720 local terms energy: -245.373137 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -70.756 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -696.815992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.815992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.815992 (E_RNA) where: Base-Base interactions energy: -477.513 where: short stacking energy: -191.518 Base-Backbone interact. energy: -1.685 local terms energy: -217.618254 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -51.581 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -642.507168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.507168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.507168 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -202.736 Base-Backbone interact. energy: -2.052 local terms energy: -205.204050 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -50.344 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -585.682019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682019 (E_RNA) where: Base-Base interactions energy: -385.597 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.848 local terms energy: -199.237155 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -45.681 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: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -479.422724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.422724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.422724 (E_RNA) where: Base-Base interactions energy: -287.692 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.714 local terms energy: -191.017055 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -33.821 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -471.976038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.976038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976038 (E_RNA) where: Base-Base interactions energy: -330.245 where: short stacking energy: -149.530 Base-Backbone interact. energy: 5.270 local terms energy: -147.000867 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -24.297 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -211.414957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.414957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.414957 (E_RNA) where: Base-Base interactions energy: -73.351 where: short stacking energy: -70.769 Base-Backbone interact. energy: 0.765 local terms energy: -138.829382 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -4.499 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -214.525822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.525822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.525822 (E_RNA) where: Base-Base interactions energy: -95.449 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.298 local terms energy: -118.778223 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: 13.074 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -797.529757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.529757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.529757 (E_RNA) where: Base-Base interactions energy: -541.411 where: short stacking energy: -231.466 Base-Backbone interact. energy: -2.797 local terms energy: -253.321565 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -70.380 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -737.169594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.169594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.169594 (E_RNA) where: Base-Base interactions energy: -509.281 where: short stacking energy: -209.912 Base-Backbone interact. energy: -1.802 local terms energy: -226.087233 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -57.445 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -767.207482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.207482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.207482 (E_RNA) where: Base-Base interactions energy: -518.006 where: short stacking energy: -243.144 Base-Backbone interact. energy: -1.506 local terms energy: -247.696181 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -71.962 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -701.638807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.638807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.638807 (E_RNA) where: Base-Base interactions energy: -484.308 where: short stacking energy: -209.613 Base-Backbone interact. energy: -0.628 local terms energy: -216.702946 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -56.585 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -629.230722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.230722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.230722 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -169.860 Base-Backbone interact. energy: 0.424 local terms energy: -213.560508 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -43.669 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -639.444552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.444552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.444552 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -193.693 Base-Backbone interact. energy: -0.843 local terms energy: -217.081338 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -57.477 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -481.538795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.538795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.538795 (E_RNA) where: Base-Base interactions energy: -299.393 where: short stacking energy: -160.091 Base-Backbone interact. energy: -2.610 local terms energy: -179.536595 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -36.303 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -480.467227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467227 (E_RNA) where: Base-Base interactions energy: -328.304 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.568 local terms energy: -151.594647 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -36.357 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -235.028461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.028461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.028461 (E_RNA) where: Base-Base interactions energy: -97.927 where: short stacking energy: -56.339 Base-Backbone interact. energy: 1.848 local terms energy: -138.949444 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: 1.849 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -225.812050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.812050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.812050 (E_RNA) where: Base-Base interactions energy: -94.067 where: short stacking energy: -86.360 Base-Backbone interact. energy: -0.190 local terms energy: -131.555104 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -13.970 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -815.361163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.361163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.361163 (E_RNA) where: Base-Base interactions energy: -556.051 where: short stacking energy: -241.607 Base-Backbone interact. energy: 0.146 local terms energy: -259.455856 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -71.332 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -788.250490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.250490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.250490 (E_RNA) where: Base-Base interactions energy: -539.797 where: short stacking energy: -235.535 Base-Backbone interact. energy: -2.524 local terms energy: -245.929008 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -72.720 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -715.854861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.854861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.854861 (E_RNA) where: Base-Base interactions energy: -488.295 where: short stacking energy: -205.203 Base-Backbone interact. energy: 4.086 local terms energy: -231.645950 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -64.320 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -694.104859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.104859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.104859 (E_RNA) where: Base-Base interactions energy: -474.382 where: short stacking energy: -202.815 Base-Backbone interact. energy: -1.632 local terms energy: -218.090808 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.663 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -622.265256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.265256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.265256 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.489 local terms energy: -206.268839 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -49.931 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -614.883904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.883904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.883904 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -189.395 Base-Backbone interact. energy: -2.692 local terms energy: -200.683074 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -52.180 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -421.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.039168 (E_RNA) where: Base-Base interactions energy: -237.643 where: short stacking energy: -133.704 Base-Backbone interact. energy: 1.434 local terms energy: -184.830317 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -25.831 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -472.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.368929 (E_RNA) where: Base-Base interactions energy: -309.830 where: short stacking energy: -134.753 Base-Backbone interact. energy: 2.943 local terms energy: -165.481555 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -22.531 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -224.993593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.993593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.993593 (E_RNA) where: Base-Base interactions energy: -88.814 where: short stacking energy: -68.304 Base-Backbone interact. energy: 2.127 local terms energy: -138.307158 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.187 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -189.825991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.825991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.825991 (E_RNA) where: Base-Base interactions energy: -62.985 where: short stacking energy: -58.958 Base-Backbone interact. energy: 0.318 local terms energy: -127.158868 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: 5.707 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -804.705795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.705795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.705795 (E_RNA) where: Base-Base interactions energy: -552.806 where: short stacking energy: -246.084 Base-Backbone interact. energy: -0.344 local terms energy: -251.555876 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -72.671 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -775.417628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.417628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.417628 (E_RNA) where: Base-Base interactions energy: -533.051 where: short stacking energy: -235.080 Base-Backbone interact. energy: -2.125 local terms energy: -240.242109 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -71.370 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -710.788170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.788170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.788170 (E_RNA) where: Base-Base interactions energy: -464.252 where: short stacking energy: -200.942 Base-Backbone interact. energy: -1.241 local terms energy: -245.295015 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -62.319 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -707.435375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.435375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.435375 (E_RNA) where: Base-Base interactions energy: -484.421 where: short stacking energy: -215.745 Base-Backbone interact. energy: 1.228 local terms energy: -224.242061 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -61.078 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: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -631.899714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.899714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.899714 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -189.007 Base-Backbone interact. energy: -0.579 local terms energy: -205.055596 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -49.259 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -609.301127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.301127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301127 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -192.342 Base-Backbone interact. energy: 1.699 local terms energy: -193.198336 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -50.171 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: 372 Temperature: 1.200000 Total energy: -504.185512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.185512 (E_RNA) where: Base-Base interactions energy: -327.555 where: short stacking energy: -147.142 Base-Backbone interact. energy: -2.383 local terms energy: -174.247154 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -33.075 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -415.530913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.530913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.530913 (E_RNA) where: Base-Base interactions energy: -240.064 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.390 local terms energy: -175.076750 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -27.885 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -212.781420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.781420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.781420 (E_RNA) where: Base-Base interactions energy: -80.650 where: short stacking energy: -72.340 Base-Backbone interact. energy: 0.507 local terms energy: -132.638179 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -0.214 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -205.256496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.256496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.256496 (E_RNA) where: Base-Base interactions energy: -75.496 where: short stacking energy: -49.889 Base-Backbone interact. energy: 0.805 local terms energy: -130.566011 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: 2.884 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -805.924596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.924596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.924596 (E_RNA) where: Base-Base interactions energy: -555.944 where: short stacking energy: -241.763 Base-Backbone interact. energy: -1.759 local terms energy: -248.221783 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -67.873 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -757.918538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.918538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.918538 (E_RNA) where: Base-Base interactions energy: -515.876 where: short stacking energy: -227.854 Base-Backbone interact. energy: -1.039 local terms energy: -241.003286 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -65.926 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -737.808813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.808813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.808813 (E_RNA) where: Base-Base interactions energy: -489.341 where: short stacking energy: -207.282 Base-Backbone interact. energy: -2.593 local terms energy: -245.875508 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -64.476 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -693.317407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.317407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.317407 (E_RNA) where: Base-Base interactions energy: -478.289 where: short stacking energy: -187.595 Base-Backbone interact. energy: -2.299 local terms energy: -212.729044 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -33.322 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -650.049289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.049289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.049289 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -176.205 Base-Backbone interact. energy: 0.420 local terms energy: -204.676824 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -45.660 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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -600.909137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.909137 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -157.375 Base-Backbone interact. energy: -1.138 local terms energy: -207.614423 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -44.338 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -501.865587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.865587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.865587 (E_RNA) where: Base-Base interactions energy: -321.871 where: short stacking energy: -143.141 Base-Backbone interact. energy: -1.728 local terms energy: -178.266423 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -32.038 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -377.568605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.568605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.568605 (E_RNA) where: Base-Base interactions energy: -204.390 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.808 local terms energy: -172.371083 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -26.306 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -263.586042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.586042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.586042 (E_RNA) where: Base-Base interactions energy: -126.253 where: short stacking energy: -82.829 Base-Backbone interact. energy: 0.298 local terms energy: -137.631383 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -8.067 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -197.468769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.468769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.468769 (E_RNA) where: Base-Base interactions energy: -71.727 where: short stacking energy: -57.994 Base-Backbone interact. energy: -1.247 local terms energy: -124.494964 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: 11.484 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -801.132493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.132493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.132493 (E_RNA) where: Base-Base interactions energy: -551.173 where: short stacking energy: -243.533 Base-Backbone interact. energy: -0.252 local terms energy: -249.708149 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -70.727 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: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -781.463026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.463026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.463026 (E_RNA) where: Base-Base interactions energy: -544.455 where: short stacking energy: -243.521 Base-Backbone interact. energy: -1.126 local terms energy: -235.882253 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -74.044 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: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -735.263031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.263031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.263031 (E_RNA) where: Base-Base interactions energy: -501.941 where: short stacking energy: -210.930 Base-Backbone interact. energy: -2.949 local terms energy: -230.372986 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -64.872 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -711.351817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.351817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.351817 (E_RNA) where: Base-Base interactions energy: -489.389 where: short stacking energy: -208.395 Base-Backbone interact. energy: -0.707 local terms energy: -221.255493 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -59.658 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -665.645934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.645934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.645934 (E_RNA) where: Base-Base interactions energy: -453.996 where: short stacking energy: -193.231 Base-Backbone interact. energy: 0.418 local terms energy: -212.068475 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -56.685 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -577.538556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538556 (E_RNA) where: Base-Base interactions energy: -374.127 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.425 local terms energy: -202.986400 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -45.774 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -464.540747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.540747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.540747 (E_RNA) where: Base-Base interactions energy: -293.482 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.211 local terms energy: -170.848154 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -33.476 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -370.402983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.402983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.402983 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.552 local terms energy: -154.417006 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -6.453 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -208.384381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.384381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.384381 (E_RNA) where: Base-Base interactions energy: -83.800 where: short stacking energy: -70.850 Base-Backbone interact. energy: -0.626 local terms energy: -123.958382 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -26.994 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: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -215.083392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.083392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.083392 (E_RNA) where: Base-Base interactions energy: -81.468 where: short stacking energy: -60.769 Base-Backbone interact. energy: -0.993 local terms energy: -132.622279 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: 2.987 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -802.239632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.239632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.239632 (E_RNA) where: Base-Base interactions energy: -552.575 where: short stacking energy: -237.636 Base-Backbone interact. energy: -1.175 local terms energy: -248.489414 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -71.468 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -780.425121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.425121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.425121 (E_RNA) where: Base-Base interactions energy: -534.405 where: short stacking energy: -228.588 Base-Backbone interact. energy: -1.126 local terms energy: -244.894015 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -68.552 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -717.063152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.063152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.063152 (E_RNA) where: Base-Base interactions energy: -482.284 where: short stacking energy: -195.438 Base-Backbone interact. energy: -1.081 local terms energy: -233.698746 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -61.176 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -707.571131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.571131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.571131 (E_RNA) where: Base-Base interactions energy: -502.914 where: short stacking energy: -202.337 Base-Backbone interact. energy: -0.171 local terms energy: -204.486308 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.005 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -659.638780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.638780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.638780 (E_RNA) where: Base-Base interactions energy: -455.557 where: short stacking energy: -193.011 Base-Backbone interact. energy: -1.223 local terms energy: -202.858751 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -48.215 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -602.950278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950278 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -176.683 Base-Backbone interact. energy: -3.220 local terms energy: -195.460942 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -44.768 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: 375 Temperature: 1.200000 Total energy: -441.397205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.397205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.397205 (E_RNA) where: Base-Base interactions energy: -282.939 where: short stacking energy: -135.427 Base-Backbone interact. energy: 2.118 local terms energy: -160.576112 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -22.269 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -422.383559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.383559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.383559 (E_RNA) where: Base-Base interactions energy: -255.169 where: short stacking energy: -144.148 Base-Backbone interact. energy: 1.083 local terms energy: -168.298108 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -31.979 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: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -214.753883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.753883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.753883 (E_RNA) where: Base-Base interactions energy: -80.016 where: short stacking energy: -69.693 Base-Backbone interact. energy: -0.767 local terms energy: -133.970994 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -15.001 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -214.737382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.737382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.737382 (E_RNA) where: Base-Base interactions energy: -67.704 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.673 local terms energy: -146.360498 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -0.829 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -795.062797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.062797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.062797 (E_RNA) where: Base-Base interactions energy: -557.283 where: short stacking energy: -235.110 Base-Backbone interact. energy: -0.209 local terms energy: -237.570970 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -67.954 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -795.105693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.105693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.105693 (E_RNA) where: Base-Base interactions energy: -546.292 where: short stacking energy: -246.968 Base-Backbone interact. energy: -2.165 local terms energy: -246.649058 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -69.821 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -708.306532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.306532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.306532 (E_RNA) where: Base-Base interactions energy: -468.518 where: short stacking energy: -215.687 Base-Backbone interact. energy: -2.381 local terms energy: -237.407027 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -71.171 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -693.922634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.922634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.922634 (E_RNA) where: Base-Base interactions energy: -480.628 where: short stacking energy: -195.085 Base-Backbone interact. energy: -0.923 local terms energy: -212.370868 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -47.142 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -661.071884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.071884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.071884 (E_RNA) where: Base-Base interactions energy: -451.418 where: short stacking energy: -195.252 Base-Backbone interact. energy: -0.826 local terms energy: -208.827994 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -57.735 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: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -587.994974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994974 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -176.220 Base-Backbone interact. energy: -1.246 local terms energy: -185.247709 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -46.156 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -444.352774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.352774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.352774 (E_RNA) where: Base-Base interactions energy: -281.642 where: short stacking energy: -136.582 Base-Backbone interact. energy: 2.317 local terms energy: -165.027579 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -23.619 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -409.511555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.511555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.511555 (E_RNA) where: Base-Base interactions energy: -267.289 where: short stacking energy: -119.247 Base-Backbone interact. energy: -1.117 local terms energy: -141.105735 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -14.687 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -200.363452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.363452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.363452 (E_RNA) where: Base-Base interactions energy: -77.215 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.256 local terms energy: -122.893061 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -11.267 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: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -187.231170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.231170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.231170 (E_RNA) where: Base-Base interactions energy: -53.559 where: short stacking energy: -44.875 Base-Backbone interact. energy: 0.058 local terms energy: -133.729978 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: 6.156 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -802.444806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.444806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.444806 (E_RNA) where: Base-Base interactions energy: -551.835 where: short stacking energy: -231.692 Base-Backbone interact. energy: -0.581 local terms energy: -250.028848 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -70.822 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -781.544439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.544439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.544439 (E_RNA) where: Base-Base interactions energy: -537.326 where: short stacking energy: -240.489 Base-Backbone interact. energy: -0.761 local terms energy: -243.457377 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -72.535 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -724.159344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.159344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.159344 (E_RNA) where: Base-Base interactions energy: -502.965 where: short stacking energy: -206.215 Base-Backbone interact. energy: -1.259 local terms energy: -219.935099 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -60.289 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -709.241660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.241660 (E_RNA) where: Base-Base interactions energy: -495.234 where: short stacking energy: -198.689 Base-Backbone interact. energy: 1.122 local terms energy: -215.129422 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -54.880 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: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -653.691366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.691366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.691366 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -186.090 Base-Backbone interact. energy: -0.702 local terms energy: -212.540349 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -54.635 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -593.515569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515569 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.968 local terms energy: -193.512331 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -42.425 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -449.871807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.871807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.871807 (E_RNA) where: Base-Base interactions energy: -293.567 where: short stacking energy: -126.212 Base-Backbone interact. energy: 0.331 local terms energy: -156.635617 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -16.661 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -429.636501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.636501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.636501 (E_RNA) where: Base-Base interactions energy: -266.522 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.586 local terms energy: -162.528374 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -17.492 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -194.230461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.230461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.230461 (E_RNA) where: Base-Base interactions energy: -81.960 where: short stacking energy: -62.520 Base-Backbone interact. energy: 3.299 local terms energy: -115.569270 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: 2.957 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: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -186.877554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.877554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.877554 (E_RNA) where: Base-Base interactions energy: -67.648 where: short stacking energy: -64.676 Base-Backbone interact. energy: -3.551 local terms energy: -115.678312 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -25.782 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -791.739395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.739395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.739395 (E_RNA) where: Base-Base interactions energy: -549.736 where: short stacking energy: -238.269 Base-Backbone interact. energy: -1.189 local terms energy: -240.814144 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -71.093 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -789.542929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.542929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.542929 (E_RNA) where: Base-Base interactions energy: -542.528 where: short stacking energy: -234.298 Base-Backbone interact. energy: 2.763 local terms energy: -249.777693 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -70.312 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: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -720.988989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.988989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.988989 (E_RNA) where: Base-Base interactions energy: -490.752 where: short stacking energy: -209.484 Base-Backbone interact. energy: -1.615 local terms energy: -228.621922 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -61.961 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -695.819153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.819153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.819153 (E_RNA) where: Base-Base interactions energy: -496.294 where: short stacking energy: -199.573 Base-Backbone interact. energy: -1.246 local terms energy: -198.279195 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -49.730 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -632.692715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.692715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.692715 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -175.705 Base-Backbone interact. energy: -2.182 local terms energy: -199.614297 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.899 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -586.923496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923496 (E_RNA) where: Base-Base interactions energy: -381.539 where: short stacking energy: -164.508 Base-Backbone interact. energy: -1.604 local terms energy: -203.780879 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -50.332 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: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -436.548369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.548369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.548369 (E_RNA) where: Base-Base interactions energy: -273.192 where: short stacking energy: -116.907 Base-Backbone interact. energy: 0.108 local terms energy: -163.463686 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -30.207 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -454.631429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.631429 (E_RNA) where: Base-Base interactions energy: -280.724 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.134 local terms energy: -173.773204 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -31.639 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -207.209571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.209571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.209571 (E_RNA) where: Base-Base interactions energy: -82.844 where: short stacking energy: -48.421 Base-Backbone interact. energy: 0.914 local terms energy: -125.279842 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.323 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -213.316234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.316234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316234 (E_RNA) where: Base-Base interactions energy: -78.382 where: short stacking energy: -60.567 Base-Backbone interact. energy: -0.298 local terms energy: -134.635965 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -3.073 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -777.761825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.761825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.761825 (E_RNA) where: Base-Base interactions energy: -527.386 where: short stacking energy: -224.182 Base-Backbone interact. energy: -1.892 local terms energy: -248.484188 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -68.426 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -765.628734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.628734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.628734 (E_RNA) where: Base-Base interactions energy: -532.599 where: short stacking energy: -243.174 Base-Backbone interact. energy: -1.494 local terms energy: -231.535373 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -70.931 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -699.089690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.089690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.089690 (E_RNA) where: Base-Base interactions energy: -484.546 where: short stacking energy: -188.607 Base-Backbone interact. energy: -2.035 local terms energy: -212.508634 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -48.456 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -686.815660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.815660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.815660 (E_RNA) where: Base-Base interactions energy: -477.112 where: short stacking energy: -187.254 Base-Backbone interact. energy: -2.645 local terms energy: -207.058487 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -28.578 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -629.638345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.638345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.638345 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.588 local terms energy: -223.943611 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -53.442 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -635.535999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.535999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.535999 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -187.261 Base-Backbone interact. energy: -2.074 local terms energy: -204.458309 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -52.803 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -442.636867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.636867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.636867 (E_RNA) where: Base-Base interactions energy: -276.878 where: short stacking energy: -132.723 Base-Backbone interact. energy: 0.010 local terms energy: -165.768629 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -34.491 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -458.063825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.063825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.063825 (E_RNA) where: Base-Base interactions energy: -295.455 where: short stacking energy: -138.080 Base-Backbone interact. energy: 0.340 local terms energy: -162.949512 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -27.555 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -209.418036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.418036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.418036 (E_RNA) where: Base-Base interactions energy: -57.243 where: short stacking energy: -55.934 Base-Backbone interact. energy: 0.233 local terms energy: -152.407610 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -4.289 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -208.946613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.946613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.946613 (E_RNA) where: Base-Base interactions energy: -83.766 where: short stacking energy: -60.098 Base-Backbone interact. energy: 2.935 local terms energy: -128.114927 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -1.700 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -789.748616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.748616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.748616 (E_RNA) where: Base-Base interactions energy: -534.343 where: short stacking energy: -236.151 Base-Backbone interact. energy: -1.543 local terms energy: -253.863417 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -71.387 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -792.888046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.888046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.888046 (E_RNA) where: Base-Base interactions energy: -553.192 where: short stacking energy: -231.297 Base-Backbone interact. energy: 2.325 local terms energy: -242.021116 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -70.554 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -723.972910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.972910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.972910 (E_RNA) where: Base-Base interactions energy: -497.644 where: short stacking energy: -208.291 Base-Backbone interact. energy: -2.525 local terms energy: -223.803437 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -57.113 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -692.520080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.520080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.520080 (E_RNA) where: Base-Base interactions energy: -466.741 where: short stacking energy: -202.256 Base-Backbone interact. energy: -1.429 local terms energy: -224.350066 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -54.353 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -615.592954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.592954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.592954 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -183.532 Base-Backbone interact. energy: -0.659 local terms energy: -197.562524 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -46.390 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -621.827248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.827248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.827248 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -210.805 Base-Backbone interact. energy: -0.535 local terms energy: -194.848140 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -21.378 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: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -463.812989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.812989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.812989 (E_RNA) where: Base-Base interactions energy: -286.749 where: short stacking energy: -154.637 Base-Backbone interact. energy: -1.215 local terms energy: -175.849503 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -33.474 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -412.664823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.664823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.664823 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -122.347 Base-Backbone interact. energy: -0.970 local terms energy: -159.789310 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -21.976 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -205.468777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.468777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.468777 (E_RNA) where: Base-Base interactions energy: -76.801 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.861 local terms energy: -127.807241 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: 4.766 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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -219.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.038872 (E_RNA) where: Base-Base interactions energy: -81.855 where: short stacking energy: -58.619 Base-Backbone interact. energy: -0.276 local terms energy: -136.907602 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: 2.960 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -807.264342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.264342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.264342 (E_RNA) where: Base-Base interactions energy: -554.056 where: short stacking energy: -241.050 Base-Backbone interact. energy: -0.311 local terms energy: -252.897759 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -70.190 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -787.874827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.874827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.874827 (E_RNA) where: Base-Base interactions energy: -532.330 where: short stacking energy: -218.925 Base-Backbone interact. energy: -0.263 local terms energy: -255.281586 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -69.531 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -707.403918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.403918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.403918 (E_RNA) where: Base-Base interactions energy: -471.389 where: short stacking energy: -198.692 Base-Backbone interact. energy: -0.536 local terms energy: -235.478804 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -54.550 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -638.491514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.491514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.491514 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -191.161 Base-Backbone interact. energy: -4.034 local terms energy: -197.834629 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -28.994 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -662.533052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.533052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.533052 (E_RNA) where: Base-Base interactions energy: -457.275 where: short stacking energy: -197.890 Base-Backbone interact. energy: -0.963 local terms energy: -204.295498 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -46.511 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: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -634.318371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.318371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.318371 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -181.821 Base-Backbone interact. energy: -0.432 local terms energy: -213.032613 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -58.078 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -517.040396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.040396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.040396 (E_RNA) where: Base-Base interactions energy: -331.454 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.324 local terms energy: -185.262307 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -30.033 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -395.226606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.226606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.226606 (E_RNA) where: Base-Base interactions energy: -240.473 where: short stacking energy: -115.381 Base-Backbone interact. energy: 1.199 local terms energy: -155.952861 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -17.110 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -212.514931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.514931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.514931 (E_RNA) where: Base-Base interactions energy: -75.686 where: short stacking energy: -66.929 Base-Backbone interact. energy: -0.777 local terms energy: -136.052318 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -1.647 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: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -210.487301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.487301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.487301 (E_RNA) where: Base-Base interactions energy: -66.949 where: short stacking energy: -64.987 Base-Backbone interact. energy: 2.572 local terms energy: -146.110238 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -7.366 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -802.947099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.947099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.947099 (E_RNA) where: Base-Base interactions energy: -557.114 where: short stacking energy: -249.294 Base-Backbone interact. energy: -1.597 local terms energy: -244.236900 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -73.059 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -784.531799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.531799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.531799 (E_RNA) where: Base-Base interactions energy: -537.554 where: short stacking energy: -245.482 Base-Backbone interact. energy: -0.772 local terms energy: -246.205998 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -72.444 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: 382 Temperature: 1.000000 Total energy: -709.582386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.582386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.582386 (E_RNA) where: Base-Base interactions energy: -481.259 where: short stacking energy: -205.390 Base-Backbone interact. energy: -0.597 local terms energy: -227.726474 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -36.007 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -679.185913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.185913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.185913 (E_RNA) where: Base-Base interactions energy: -455.711 where: short stacking energy: -199.473 Base-Backbone interact. energy: -3.632 local terms energy: -219.842515 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -26.287 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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -663.328710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.328710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328710 (E_RNA) where: Base-Base interactions energy: -445.236 where: short stacking energy: -199.159 Base-Backbone interact. energy: -0.684 local terms energy: -217.407997 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -54.916 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -628.555210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.555210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.555210 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.471 local terms energy: -201.960813 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -47.122 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -536.762414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.762414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762414 (E_RNA) where: Base-Base interactions energy: -354.433 where: short stacking energy: -152.311 Base-Backbone interact. energy: -1.803 local terms energy: -180.526694 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -31.663 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: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -458.882449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.882449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.882449 (E_RNA) where: Base-Base interactions energy: -277.129 where: short stacking energy: -126.631 Base-Backbone interact. energy: -0.647 local terms energy: -181.106312 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -27.902 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: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -220.049782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.049782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.049782 (E_RNA) where: Base-Base interactions energy: -81.818 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.916 local terms energy: -137.315899 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -12.273 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -205.447936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.447936 (E_RNA) where: Base-Base interactions energy: -78.713 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.730 local terms energy: -126.005284 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -0.535 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -805.481244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.481244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.481244 (E_RNA) where: Base-Base interactions energy: -556.796 where: short stacking energy: -248.891 Base-Backbone interact. energy: -1.171 local terms energy: -247.514261 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -72.077 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -728.274686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.274686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.274686 (E_RNA) where: Base-Base interactions energy: -510.140 where: short stacking energy: -202.755 Base-Backbone interact. energy: 1.614 local terms energy: -219.749049 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -53.715 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: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -776.158133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.158133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.158133 (E_RNA) where: Base-Base interactions energy: -542.993 where: short stacking energy: -248.097 Base-Backbone interact. energy: -0.855 local terms energy: -232.309763 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -73.386 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -681.650578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.650578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.650578 (E_RNA) where: Base-Base interactions energy: -451.006 where: short stacking energy: -206.647 Base-Backbone interact. energy: -0.738 local terms energy: -229.906377 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -65.095 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -634.465529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.465529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.465529 (E_RNA) where: Base-Base interactions energy: -448.217 where: short stacking energy: -190.424 Base-Backbone interact. energy: -2.619 local terms energy: -183.629113 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.538 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -607.934184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.934184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934184 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -190.402 Base-Backbone interact. energy: -1.602 local terms energy: -190.069530 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -55.615 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -495.939968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.939968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.939968 (E_RNA) where: Base-Base interactions energy: -325.335 where: short stacking energy: -164.208 Base-Backbone interact. energy: 0.840 local terms energy: -171.445304 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -36.715 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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -442.031396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.031396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.031396 (E_RNA) where: Base-Base interactions energy: -292.272 where: short stacking energy: -154.802 Base-Backbone interact. energy: 0.142 local terms energy: -149.901529 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -34.066 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -207.409254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.409254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.409254 (E_RNA) where: Base-Base interactions energy: -91.933 where: short stacking energy: -55.371 Base-Backbone interact. energy: 5.369 local terms energy: -120.845460 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: 9.920 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -195.311048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.311048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.311048 (E_RNA) where: Base-Base interactions energy: -63.056 where: short stacking energy: -53.739 Base-Backbone interact. energy: -1.991 local terms energy: -130.264037 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: 6.146 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -804.839368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.839368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.839368 (E_RNA) where: Base-Base interactions energy: -546.821 where: short stacking energy: -241.003 Base-Backbone interact. energy: -0.235 local terms energy: -257.783544 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -74.993 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: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -746.676035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.676035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.676035 (E_RNA) where: Base-Base interactions energy: -507.004 where: short stacking energy: -234.497 Base-Backbone interact. energy: -1.515 local terms energy: -238.157336 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -63.754 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -770.424866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.424866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.424866 (E_RNA) where: Base-Base interactions energy: -534.562 where: short stacking energy: -228.584 Base-Backbone interact. energy: -0.487 local terms energy: -235.375784 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -73.792 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -690.124177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.124177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.124177 (E_RNA) where: Base-Base interactions energy: -469.877 where: short stacking energy: -216.697 Base-Backbone interact. energy: 1.457 local terms energy: -221.704497 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -61.062 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: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -612.828555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.828555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828555 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -185.096 Base-Backbone interact. energy: -0.446 local terms energy: -194.867042 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -44.884 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -652.611399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.611399 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -189.169 Base-Backbone interact. energy: -1.417 local terms energy: -204.641734 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -52.467 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -475.377539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.377539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.377539 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -131.715 Base-Backbone interact. energy: -1.002 local terms energy: -164.842567 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -32.004 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -409.289838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.289838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.289838 (E_RNA) where: Base-Base interactions energy: -246.025 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.690 local terms energy: -162.574635 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -20.658 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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -232.980680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.980680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.980680 (E_RNA) where: Base-Base interactions energy: -95.234 where: short stacking energy: -58.264 Base-Backbone interact. energy: -0.039 local terms energy: -137.707719 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: 5.003 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: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -214.217085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.217085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.217085 (E_RNA) where: Base-Base interactions energy: -71.828 where: short stacking energy: -46.592 Base-Backbone interact. energy: -0.835 local terms energy: -141.553597 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -5.347 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -797.003341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.003341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.003341 (E_RNA) where: Base-Base interactions energy: -542.335 where: short stacking energy: -234.869 Base-Backbone interact. energy: 0.333 local terms energy: -255.001417 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -38.779 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -782.486912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.486912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.486912 (E_RNA) where: Base-Base interactions energy: -539.295 where: short stacking energy: -235.824 Base-Backbone interact. energy: -0.982 local terms energy: -242.210383 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -74.630 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: 385 Temperature: 1.000000 Total energy: -697.028314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.028314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.028314 (E_RNA) where: Base-Base interactions energy: -479.570 where: short stacking energy: -209.408 Base-Backbone interact. energy: -1.920 local terms energy: -215.538445 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -51.926 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -712.142160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.142160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.142160 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -213.246 Base-Backbone interact. energy: -2.481 local terms energy: -235.362407 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -60.274 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -645.809288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.809288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.809288 (E_RNA) where: Base-Base interactions energy: -453.600 where: short stacking energy: -199.874 Base-Backbone interact. energy: 0.103 local terms energy: -192.311880 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.440 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -672.394292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.394292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.394292 (E_RNA) where: Base-Base interactions energy: -472.418 where: short stacking energy: -205.831 Base-Backbone interact. energy: 1.523 local terms energy: -201.499193 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -27.491 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -489.963877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.963877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.963877 (E_RNA) where: Base-Base interactions energy: -319.792 where: short stacking energy: -140.548 Base-Backbone interact. energy: -3.357 local terms energy: -166.815153 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -22.440 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: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -416.261306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.261306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.261306 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -114.942 Base-Backbone interact. energy: -1.281 local terms energy: -167.659713 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -23.721 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -282.280365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.280365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.280365 (E_RNA) where: Base-Base interactions energy: -125.212 where: short stacking energy: -79.512 Base-Backbone interact. energy: -1.164 local terms energy: -155.904277 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -12.928 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: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -220.767633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.767633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.767633 (E_RNA) where: Base-Base interactions energy: -116.855 where: short stacking energy: -64.455 Base-Backbone interact. energy: -0.844 local terms energy: -103.069133 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: 4.307 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -798.653701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.653701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.653701 (E_RNA) where: Base-Base interactions energy: -549.735 where: short stacking energy: -252.493 Base-Backbone interact. energy: -0.764 local terms energy: -248.154624 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -77.703 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -793.565247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.565247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.565247 (E_RNA) where: Base-Base interactions energy: -535.111 where: short stacking energy: -233.675 Base-Backbone interact. energy: -3.197 local terms energy: -255.257910 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -76.221 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -732.891811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.891811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.891811 (E_RNA) where: Base-Base interactions energy: -494.701 where: short stacking energy: -223.695 Base-Backbone interact. energy: -0.317 local terms energy: -237.873404 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -64.664 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -681.165881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.165881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.165881 (E_RNA) where: Base-Base interactions energy: -456.122 where: short stacking energy: -189.796 Base-Backbone interact. energy: -0.697 local terms energy: -224.346641 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -51.100 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -635.708679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.708679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.708679 (E_RNA) where: Base-Base interactions energy: -444.638 where: short stacking energy: -182.530 Base-Backbone interact. energy: -2.882 local terms energy: -188.188273 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -46.294 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -649.581617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.581617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.581617 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -199.247 Base-Backbone interact. energy: 0.006 local terms energy: -213.799525 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -59.205 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -500.323438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.323438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.323438 (E_RNA) where: Base-Base interactions energy: -320.481 where: short stacking energy: -150.133 Base-Backbone interact. energy: 1.328 local terms energy: -181.170071 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -31.487 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -406.261792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.261792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.261792 (E_RNA) where: Base-Base interactions energy: -257.843 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.321 local terms energy: -148.097663 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -22.447 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -281.146890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.146890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.146890 (E_RNA) where: Base-Base interactions energy: -132.707 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.731 local terms energy: -147.708886 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -3.420 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -232.711865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.711865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.711865 (E_RNA) where: Base-Base interactions energy: -107.034 where: short stacking energy: -81.207 Base-Backbone interact. energy: -1.278 local terms energy: -124.399588 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -9.259 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -800.652633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.652633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.652633 (E_RNA) where: Base-Base interactions energy: -546.366 where: short stacking energy: -238.877 Base-Backbone interact. energy: -0.788 local terms energy: -253.498812 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -76.546 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -791.354995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.354995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.354995 (E_RNA) where: Base-Base interactions energy: -548.091 where: short stacking energy: -247.946 Base-Backbone interact. energy: 2.354 local terms energy: -245.618012 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -72.762 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -738.107641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.107641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.107641 (E_RNA) where: Base-Base interactions energy: -506.861 where: short stacking energy: -234.259 Base-Backbone interact. energy: -0.182 local terms energy: -231.064932 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -67.228 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -713.271981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.271981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.271981 (E_RNA) where: Base-Base interactions energy: -481.418 where: short stacking energy: -203.566 Base-Backbone interact. energy: -0.891 local terms energy: -230.962010 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -62.542 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -626.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.110226 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -173.506 Base-Backbone interact. energy: 2.268 local terms energy: -206.247248 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -38.076 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -660.890561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.890561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.890561 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -195.834 Base-Backbone interact. energy: -1.167 local terms energy: -220.678393 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -63.498 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -511.693627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.693627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693627 (E_RNA) where: Base-Base interactions energy: -331.629 where: short stacking energy: -131.913 Base-Backbone interact. energy: -1.466 local terms energy: -178.599478 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -31.173 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -414.134352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.134352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.134352 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -119.704 Base-Backbone interact. energy: 2.152 local terms energy: -160.925817 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -24.819 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -286.071558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.071558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.071558 (E_RNA) where: Base-Base interactions energy: -138.475 where: short stacking energy: -83.388 Base-Backbone interact. energy: 5.912 local terms energy: -153.508539 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -9.659 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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -210.258195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.258195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.258195 (E_RNA) where: Base-Base interactions energy: -64.998 where: short stacking energy: -59.196 Base-Backbone interact. energy: 3.243 local terms energy: -148.503206 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: 5.995 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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -795.150945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.150945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.150945 (E_RNA) where: Base-Base interactions energy: -541.999 where: short stacking energy: -233.461 Base-Backbone interact. energy: -1.729 local terms energy: -251.423411 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -71.239 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -787.225599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.225599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.225599 (E_RNA) where: Base-Base interactions energy: -543.869 where: short stacking energy: -239.032 Base-Backbone interact. energy: -0.370 local terms energy: -242.986217 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -75.883 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -729.897677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.897677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.897677 (E_RNA) where: Base-Base interactions energy: -506.432 where: short stacking energy: -220.707 Base-Backbone interact. energy: -0.241 local terms energy: -223.224700 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -74.596 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: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -693.990114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.990114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.990114 (E_RNA) where: Base-Base interactions energy: -462.974 where: short stacking energy: -209.086 Base-Backbone interact. energy: -1.284 local terms energy: -229.732708 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -63.366 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -683.866566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.866566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.866566 (E_RNA) where: Base-Base interactions energy: -470.356 where: short stacking energy: -214.280 Base-Backbone interact. energy: -0.855 local terms energy: -212.655530 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -48.240 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: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -612.963375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.963375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.963375 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -167.556 Base-Backbone interact. energy: -2.489 local terms energy: -200.906895 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -43.540 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -516.232801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.232801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.232801 (E_RNA) where: Base-Base interactions energy: -333.428 where: short stacking energy: -153.459 Base-Backbone interact. energy: -1.289 local terms energy: -181.515782 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -36.088 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -421.408800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.408800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.408800 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.156 local terms energy: -174.593071 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -27.245 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -285.498151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.498151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.498151 (E_RNA) where: Base-Base interactions energy: -155.093 where: short stacking energy: -71.801 Base-Backbone interact. energy: 0.304 local terms energy: -130.709547 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -22.549 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -205.101017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.101017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.101017 (E_RNA) where: Base-Base interactions energy: -77.243 where: short stacking energy: -74.381 Base-Backbone interact. energy: -0.562 local terms energy: -127.296768 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -7.097 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -804.070490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.070490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.070490 (E_RNA) where: Base-Base interactions energy: -557.290 where: short stacking energy: -233.718 Base-Backbone interact. energy: -2.327 local terms energy: -244.452857 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -67.310 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -791.111386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.111386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.111386 (E_RNA) where: Base-Base interactions energy: -545.147 where: short stacking energy: -244.159 Base-Backbone interact. energy: -1.116 local terms energy: -244.848821 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -73.208 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: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -741.385560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.385560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.385560 (E_RNA) where: Base-Base interactions energy: -500.876 where: short stacking energy: -228.114 Base-Backbone interact. energy: -0.772 local terms energy: -239.737952 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -74.915 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: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -699.683492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.683492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.683492 (E_RNA) where: Base-Base interactions energy: -477.417 where: short stacking energy: -202.088 Base-Backbone interact. energy: 0.486 local terms energy: -222.752795 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -56.985 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -656.363703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.363703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.363703 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -189.733 Base-Backbone interact. energy: 2.406 local terms energy: -213.439645 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -47.564 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -609.657887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657887 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -174.441 Base-Backbone interact. energy: -1.249 local terms energy: -190.607098 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -38.220 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -542.171186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.171186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171186 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.998 local terms energy: -183.401985 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -41.333 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -397.995576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.995576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.995576 (E_RNA) where: Base-Base interactions energy: -231.190 where: short stacking energy: -99.533 Base-Backbone interact. energy: 0.401 local terms energy: -167.206426 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -25.390 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: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -325.301119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.301119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.301119 (E_RNA) where: Base-Base interactions energy: -164.966 where: short stacking energy: -101.155 Base-Backbone interact. energy: -0.767 local terms energy: -159.567457 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -21.922 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -185.148277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.148277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.148277 (E_RNA) where: Base-Base interactions energy: -54.849 where: short stacking energy: -54.710 Base-Backbone interact. energy: 1.024 local terms energy: -131.323549 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: 9.805 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -809.210195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.210195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.210195 (E_RNA) where: Base-Base interactions energy: -547.561 where: short stacking energy: -233.152 Base-Backbone interact. energy: -1.419 local terms energy: -260.230553 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -69.632 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -776.719548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.719548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.719548 (E_RNA) where: Base-Base interactions energy: -539.036 where: short stacking energy: -229.902 Base-Backbone interact. energy: -1.611 local terms energy: -236.073037 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -72.983 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -741.524605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.524605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.524605 (E_RNA) where: Base-Base interactions energy: -509.089 where: short stacking energy: -215.273 Base-Backbone interact. energy: -2.193 local terms energy: -230.242372 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -57.054 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -718.703289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.703289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.703289 (E_RNA) where: Base-Base interactions energy: -481.713 where: short stacking energy: -206.840 Base-Backbone interact. energy: 0.594 local terms energy: -237.584412 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -69.852 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -633.014597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.014597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.014597 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.932 local terms energy: -200.818934 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -54.501 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -613.385435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.385435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.385435 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -172.406 Base-Backbone interact. energy: -2.142 local terms energy: -206.865645 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -41.688 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -536.135872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.135872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.135872 (E_RNA) where: Base-Base interactions energy: -360.885 where: short stacking energy: -159.516 Base-Backbone interact. energy: -1.697 local terms energy: -173.553391 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -32.133 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -405.096591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.096591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.096591 (E_RNA) where: Base-Base interactions energy: -234.779 where: short stacking energy: -129.220 Base-Backbone interact. energy: -0.263 local terms energy: -170.054181 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -27.826 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: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -287.314327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.314327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.314327 (E_RNA) where: Base-Base interactions energy: -131.454 where: short stacking energy: -78.277 Base-Backbone interact. energy: -1.377 local terms energy: -154.483533 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -27.089 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -216.452479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.452479 (E_RNA) where: Base-Base interactions energy: -75.400 where: short stacking energy: -68.647 Base-Backbone interact. energy: 0.058 local terms energy: -141.110477 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: 2.837 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -801.436342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.436342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.436342 (E_RNA) where: Base-Base interactions energy: -529.537 where: short stacking energy: -228.814 Base-Backbone interact. energy: 1.087 local terms energy: -272.985763 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -73.322 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -781.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.023624 (E_RNA) where: Base-Base interactions energy: -527.807 where: short stacking energy: -216.706 Base-Backbone interact. energy: -1.055 local terms energy: -252.160999 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -31.507 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: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -716.379320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.379320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.379320 (E_RNA) where: Base-Base interactions energy: -502.529 where: short stacking energy: -217.149 Base-Backbone interact. energy: -1.941 local terms energy: -211.909180 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -58.657 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -710.379655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.379655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.379655 (E_RNA) where: Base-Base interactions energy: -480.399 where: short stacking energy: -198.341 Base-Backbone interact. energy: -1.298 local terms energy: -228.682911 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -36.884 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: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -646.212966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.212966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.212966 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -182.997 Base-Backbone interact. energy: -1.591 local terms energy: -213.512445 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.409 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -643.413109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.413109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.413109 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -192.200 Base-Backbone interact. energy: -0.355 local terms energy: -210.990019 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -50.842 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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -506.845150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.845150 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -152.050 Base-Backbone interact. energy: 0.470 local terms energy: -190.076689 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -24.193 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -438.418604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.418604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.418604 (E_RNA) where: Base-Base interactions energy: -266.369 where: short stacking energy: -128.822 Base-Backbone interact. energy: -0.861 local terms energy: -171.188629 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -22.236 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -264.701841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.701841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.701841 (E_RNA) where: Base-Base interactions energy: -128.663 where: short stacking energy: -88.445 Base-Backbone interact. energy: -0.027 local terms energy: -136.012022 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -9.097 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -242.199190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.199190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.199190 (E_RNA) where: Base-Base interactions energy: -103.504 where: short stacking energy: -57.769 Base-Backbone interact. energy: -1.422 local terms energy: -137.273275 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: 10.626 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -788.283615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.283615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.283615 (E_RNA) where: Base-Base interactions energy: -534.202 where: short stacking energy: -227.172 Base-Backbone interact. energy: -0.643 local terms energy: -253.438303 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -67.969 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -786.162100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.162100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.162100 (E_RNA) where: Base-Base interactions energy: -550.533 where: short stacking energy: -230.364 Base-Backbone interact. energy: -0.306 local terms energy: -235.323160 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -71.752 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -727.614161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.614161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.614161 (E_RNA) where: Base-Base interactions energy: -495.438 where: short stacking energy: -219.750 Base-Backbone interact. energy: -1.165 local terms energy: -231.011691 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -37.437 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -694.042144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.042144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.042144 (E_RNA) where: Base-Base interactions energy: -457.819 where: short stacking energy: -207.070 Base-Backbone interact. energy: -1.167 local terms energy: -235.055940 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -64.872 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: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -699.691814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.691814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.691814 (E_RNA) where: Base-Base interactions energy: -479.615 where: short stacking energy: -215.075 Base-Backbone interact. energy: -0.669 local terms energy: -219.407938 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -50.548 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -622.416037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.416037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.416037 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -192.781 Base-Backbone interact. energy: -1.423 local terms energy: -190.503702 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -44.072 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: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -520.514974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.514974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514974 (E_RNA) where: Base-Base interactions energy: -342.931 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.532 local terms energy: -177.051314 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_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: 392 Temperature: 1.250000 Total energy: -383.120181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.120181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.120181 (E_RNA) where: Base-Base interactions energy: -226.041 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.247 local terms energy: -156.833038 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -19.049 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: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -262.563055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.563055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.563055 (E_RNA) where: Base-Base interactions energy: -141.676 where: short stacking energy: -76.046 Base-Backbone interact. energy: -0.974 local terms energy: -119.912740 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -0.678 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -208.588209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.588209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.588209 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -53.472 Base-Backbone interact. energy: -1.119 local terms energy: -126.463047 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: 7.492 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -805.597787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.597787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.597787 (E_RNA) where: Base-Base interactions energy: -552.652 where: short stacking energy: -242.128 Base-Backbone interact. energy: -1.156 local terms energy: -251.789501 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -73.898 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -769.048858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.048858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.048858 (E_RNA) where: Base-Base interactions energy: -532.070 where: short stacking energy: -226.512 Base-Backbone interact. energy: -0.791 local terms energy: -236.187850 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -66.007 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -726.715969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.715969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.715969 (E_RNA) where: Base-Base interactions energy: -510.410 where: short stacking energy: -209.960 Base-Backbone interact. energy: 0.043 local terms energy: -216.348943 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -53.229 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -715.746628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.746628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.746628 (E_RNA) where: Base-Base interactions energy: -482.423 where: short stacking energy: -219.847 Base-Backbone interact. energy: -0.521 local terms energy: -232.802804 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -65.948 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: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -640.600597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.600597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.600597 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -177.483 Base-Backbone interact. energy: -2.007 local terms energy: -213.794865 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -35.069 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -626.078556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.078556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.078556 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -181.675 Base-Backbone interact. energy: -0.573 local terms energy: -192.342805 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -46.517 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -518.996219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.996219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996219 (E_RNA) where: Base-Base interactions energy: -328.206 where: short stacking energy: -160.699 Base-Backbone interact. energy: -1.666 local terms energy: -189.124048 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -27.035 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -374.229402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.229402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.229402 (E_RNA) where: Base-Base interactions energy: -215.840 where: short stacking energy: -115.737 Base-Backbone interact. energy: 0.242 local terms energy: -158.631874 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -16.375 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -245.862439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.862439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.862439 (E_RNA) where: Base-Base interactions energy: -109.278 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.347 local terms energy: -136.236710 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -4.018 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -203.342441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.342441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.342441 (E_RNA) where: Base-Base interactions energy: -84.886 where: short stacking energy: -75.849 Base-Backbone interact. energy: 1.699 local terms energy: -120.155733 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -0.675 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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -793.420045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.420045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.420045 (E_RNA) where: Base-Base interactions energy: -546.987 where: short stacking energy: -237.989 Base-Backbone interact. energy: 0.248 local terms energy: -246.681746 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -68.772 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: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -790.005758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.005758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.005758 (E_RNA) where: Base-Base interactions energy: -549.899 where: short stacking energy: -233.375 Base-Backbone interact. energy: -0.552 local terms energy: -239.555457 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -68.840 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: 394 Temperature: 1.000000 Total energy: -743.760570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.760570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.760570 (E_RNA) where: Base-Base interactions energy: -508.036 where: short stacking energy: -232.987 Base-Backbone interact. energy: -0.056 local terms energy: -235.669025 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -67.665 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -694.771610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.771610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.771610 (E_RNA) where: Base-Base interactions energy: -484.768 where: short stacking energy: -210.789 Base-Backbone interact. energy: -2.205 local terms energy: -207.798878 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -62.029 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -637.728011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.728011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.728011 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -190.633 Base-Backbone interact. energy: -0.705 local terms energy: -209.258798 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -50.520 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: 394 Temperature: 1.150000 Total energy: -629.435955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.435955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.435955 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -172.077 Base-Backbone interact. energy: -2.441 local terms energy: -203.684230 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -50.398 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -550.334824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334824 (E_RNA) where: Base-Base interactions energy: -349.602 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.859 local terms energy: -199.874088 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -41.124 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -386.606470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.606470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.606470 (E_RNA) where: Base-Base interactions energy: -222.847 where: short stacking energy: -106.939 Base-Backbone interact. energy: -0.404 local terms energy: -163.355632 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -19.870 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -220.719782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.719782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.719782 (E_RNA) where: Base-Base interactions energy: -96.188 where: short stacking energy: -71.648 Base-Backbone interact. energy: 1.030 local terms energy: -125.561368 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -0.740 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -215.947206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.947206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.947206 (E_RNA) where: Base-Base interactions energy: -80.229 where: short stacking energy: -68.770 Base-Backbone interact. energy: -0.576 local terms energy: -135.142040 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -5.116 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -791.437285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.437285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.437285 (E_RNA) where: Base-Base interactions energy: -540.244 where: short stacking energy: -233.439 Base-Backbone interact. energy: -0.716 local terms energy: -250.477494 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -72.547 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -782.219186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.219186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.219186 (E_RNA) where: Base-Base interactions energy: -537.239 where: short stacking energy: -236.229 Base-Backbone interact. energy: -2.760 local terms energy: -242.220502 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -68.719 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: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -729.267601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.267601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.267601 (E_RNA) where: Base-Base interactions energy: -492.046 where: short stacking energy: -223.252 Base-Backbone interact. energy: -0.394 local terms energy: -236.827868 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -663.227170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.227170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.227170 (E_RNA) where: Base-Base interactions energy: -456.850 where: short stacking energy: -203.076 Base-Backbone interact. energy: 0.840 local terms energy: -207.216980 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -50.540 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: 395 Temperature: 1.100000 Total energy: -671.132954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.132954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.132954 (E_RNA) where: Base-Base interactions energy: -459.533 where: short stacking energy: -199.239 Base-Backbone interact. energy: -0.795 local terms energy: -210.804129 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -62.633 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -647.116706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.116706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.116706 (E_RNA) where: Base-Base interactions energy: -439.817 where: short stacking energy: -180.741 Base-Backbone interact. energy: 2.803 local terms energy: -210.103370 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -46.648 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -568.429764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.429764 (E_RNA) where: Base-Base interactions energy: -365.721 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.799 local terms energy: -201.909884 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -50.929 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: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -378.724515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.724515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.724515 (E_RNA) where: Base-Base interactions energy: -232.083 where: short stacking energy: -108.400 Base-Backbone interact. energy: -1.025 local terms energy: -145.616695 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -9.246 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -227.864559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.864559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.864559 (E_RNA) where: Base-Base interactions energy: -77.479 where: short stacking energy: -77.479 Base-Backbone interact. energy: -0.005 local terms energy: -150.380466 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -6.915 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -209.363671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.363671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.363671 (E_RNA) where: Base-Base interactions energy: -85.215 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.369 local terms energy: -123.779878 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -8.579 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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -797.332687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.332687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.332687 (E_RNA) where: Base-Base interactions energy: -557.661 where: short stacking energy: -246.763 Base-Backbone interact. energy: -1.199 local terms energy: -238.472080 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -797.161226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.161226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.161226 (E_RNA) where: Base-Base interactions energy: -540.515 where: short stacking energy: -224.337 Base-Backbone interact. energy: -0.808 local terms energy: -255.839020 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -69.615 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -737.430864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.430864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.430864 (E_RNA) where: Base-Base interactions energy: -501.624 where: short stacking energy: -212.056 Base-Backbone interact. energy: -0.065 local terms energy: -235.741129 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -62.750 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -680.424019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.424019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.424019 (E_RNA) where: Base-Base interactions energy: -460.937 where: short stacking energy: -194.714 Base-Backbone interact. energy: -1.232 local terms energy: -218.254958 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -54.550 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -667.324732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.324732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.324732 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -198.851 Base-Backbone interact. energy: 0.687 local terms energy: -211.002047 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -48.182 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -658.228209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.228209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.228209 (E_RNA) where: Base-Base interactions energy: -453.051 where: short stacking energy: -188.342 Base-Backbone interact. energy: 0.408 local terms energy: -205.584355 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -61.005 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -549.956369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956369 (E_RNA) where: Base-Base interactions energy: -351.928 where: short stacking energy: -166.996 Base-Backbone interact. energy: -2.535 local terms energy: -195.493399 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.767 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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -428.276989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.276989 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -130.665 Base-Backbone interact. energy: -1.033 local terms energy: -167.423349 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -22.559 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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -229.380892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.380892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.380892 (E_RNA) where: Base-Base interactions energy: -85.474 where: short stacking energy: -64.473 Base-Backbone interact. energy: -1.160 local terms energy: -142.747083 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -10.012 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -194.219813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.219813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.219813 (E_RNA) where: Base-Base interactions energy: -76.187 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.996 local terms energy: -117.037470 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: 3.090 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -800.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.611132 (E_RNA) where: Base-Base interactions energy: -532.262 where: short stacking energy: -236.788 Base-Backbone interact. energy: -0.287 local terms energy: -268.062520 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -69.949 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -771.595552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.595552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.595552 (E_RNA) where: Base-Base interactions energy: -528.901 where: short stacking energy: -223.491 Base-Backbone interact. energy: -0.881 local terms energy: -241.813123 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -66.291 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -734.476178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.476178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.476178 (E_RNA) where: Base-Base interactions energy: -497.899 where: short stacking energy: -205.817 Base-Backbone interact. energy: -1.425 local terms energy: -235.152148 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -63.312 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -671.832587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.832587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.832587 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -206.740 Base-Backbone interact. energy: -1.607 local terms energy: -209.675402 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -55.868 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: 397 Temperature: 1.100000 Total energy: -628.637378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.637378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.637378 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -185.541 Base-Backbone interact. energy: -0.407 local terms energy: -201.831935 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -53.745 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -627.251755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.251755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.251755 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -181.251 Base-Backbone interact. energy: -0.683 local terms energy: -211.455844 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -46.085 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: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -550.700838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700838 (E_RNA) where: Base-Base interactions energy: -364.905 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.817 local terms energy: -184.979096 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -39.205 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -333.982884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.982884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.982884 (E_RNA) where: Base-Base interactions energy: -183.424 where: short stacking energy: -87.843 Base-Backbone interact. energy: 0.885 local terms energy: -151.443898 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -3.778 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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -228.457481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.457481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.457481 (E_RNA) where: Base-Base interactions energy: -94.210 where: short stacking energy: -77.932 Base-Backbone interact. energy: 0.157 local terms energy: -134.404385 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: 3.741 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -193.918181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.918181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.918181 (E_RNA) where: Base-Base interactions energy: -67.500 where: short stacking energy: -56.595 Base-Backbone interact. energy: -0.495 local terms energy: -125.923639 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: 4.750 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -778.257166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.257166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.257166 (E_RNA) where: Base-Base interactions energy: -534.294 where: short stacking energy: -228.329 Base-Backbone interact. energy: -2.338 local terms energy: -241.625014 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -69.872 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -785.938006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.938006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.938006 (E_RNA) where: Base-Base interactions energy: -534.501 where: short stacking energy: -223.252 Base-Backbone interact. energy: -1.740 local terms energy: -249.697861 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -64.032 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -727.217155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.217155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.217155 (E_RNA) where: Base-Base interactions energy: -492.242 where: short stacking energy: -221.166 Base-Backbone interact. energy: -0.573 local terms energy: -234.401927 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -60.967 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -672.912625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.912625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.912625 (E_RNA) where: Base-Base interactions energy: -456.250 where: short stacking energy: -208.270 Base-Backbone interact. energy: -1.651 local terms energy: -215.011274 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -54.691 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -644.610140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.610140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.610140 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -187.511 Base-Backbone interact. energy: -0.829 local terms energy: -200.637404 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.500 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -621.812747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.812747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.812747 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -164.594 Base-Backbone interact. energy: -2.328 local terms energy: -187.920304 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.169 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -533.952140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.952140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952140 (E_RNA) where: Base-Base interactions energy: -344.183 where: short stacking energy: -157.886 Base-Backbone interact. energy: 0.341 local terms energy: -190.110444 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -41.020 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -282.147870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.147870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.147870 (E_RNA) where: Base-Base interactions energy: -143.808 where: short stacking energy: -82.878 Base-Backbone interact. energy: -1.220 local terms energy: -137.119668 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: 3.633 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: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -235.117754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.117754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.117754 (E_RNA) where: Base-Base interactions energy: -108.956 where: short stacking energy: -72.748 Base-Backbone interact. energy: -0.054 local terms energy: -126.107958 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: 2.257 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -203.285779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.285779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.285779 (E_RNA) where: Base-Base interactions energy: -72.884 where: short stacking energy: -65.131 Base-Backbone interact. energy: -1.332 local terms energy: -129.070050 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: 1.739 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -786.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.580773 (E_RNA) where: Base-Base interactions energy: -530.877 where: short stacking energy: -228.149 Base-Backbone interact. energy: -1.194 local terms energy: -254.509651 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -67.798 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -775.840312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.840312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.840312 (E_RNA) where: Base-Base interactions energy: -542.182 where: short stacking energy: -237.504 Base-Backbone interact. energy: -1.179 local terms energy: -232.478926 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -74.614 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -742.360166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.360166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.360166 (E_RNA) where: Base-Base interactions energy: -513.899 where: short stacking energy: -216.050 Base-Backbone interact. energy: -0.363 local terms energy: -228.098706 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -62.499 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -682.759627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.759627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.759627 (E_RNA) where: Base-Base interactions energy: -468.947 where: short stacking energy: -210.168 Base-Backbone interact. energy: -0.904 local terms energy: -212.908613 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -56.626 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -649.371071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.371071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.371071 (E_RNA) where: Base-Base interactions energy: -464.023 where: short stacking energy: -196.990 Base-Backbone interact. energy: 0.966 local terms energy: -186.313691 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -42.039 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -640.944666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.944666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.944666 (E_RNA) where: Base-Base interactions energy: -454.539 where: short stacking energy: -183.141 Base-Backbone interact. energy: -0.858 local terms energy: -185.547590 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.505 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -535.092518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.092518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.092518 (E_RNA) where: Base-Base interactions energy: -365.288 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.556 local terms energy: -169.248720 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -40.998 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -282.337147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.337147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.337147 (E_RNA) where: Base-Base interactions energy: -131.843 where: short stacking energy: -80.931 Base-Backbone interact. energy: -1.451 local terms energy: -149.042773 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -14.881 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -213.672885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.672885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.672885 (E_RNA) where: Base-Base interactions energy: -84.608 where: short stacking energy: -43.103 Base-Backbone interact. energy: -3.279 local terms energy: -125.786142 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: 6.255 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -209.221881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.221881 (E_RNA) where: Base-Base interactions energy: -68.454 where: short stacking energy: -54.789 Base-Backbone interact. energy: 0.611 local terms energy: -141.379158 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: 1.610 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -808.575893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.575893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.575893 (E_RNA) where: Base-Base interactions energy: -555.856 where: short stacking energy: -251.082 Base-Backbone interact. energy: -0.602 local terms energy: -252.117428 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -71.066 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: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -791.588339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.588339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.588339 (E_RNA) where: Base-Base interactions energy: -551.505 where: short stacking energy: -244.297 Base-Backbone interact. energy: -0.701 local terms energy: -239.383006 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -73.563 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -724.787012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.787012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.787012 (E_RNA) where: Base-Base interactions energy: -490.823 where: short stacking energy: -207.911 Base-Backbone interact. energy: -0.685 local terms energy: -233.278450 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -59.899 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -661.065267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.065267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.065267 (E_RNA) where: Base-Base interactions energy: -469.579 where: short stacking energy: -182.285 Base-Backbone interact. energy: -0.033 local terms energy: -191.453177 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -15.060 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -644.262330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.262330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.262330 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -184.772 Base-Backbone interact. energy: -2.264 local terms energy: -216.776634 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -54.322 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -625.933471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.933471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.933471 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -161.962 Base-Backbone interact. energy: -1.720 local terms energy: -207.013068 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -41.540 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -498.271337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.271337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.271337 (E_RNA) where: Base-Base interactions energy: -318.086 where: short stacking energy: -126.905 Base-Backbone interact. energy: 0.178 local terms energy: -180.363721 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -32.141 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -306.762412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.762412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.762412 (E_RNA) where: Base-Base interactions energy: -157.214 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.488 local terms energy: -149.059674 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -6.127 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: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -221.077772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.077772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.077772 (E_RNA) where: Base-Base interactions energy: -80.062 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.631 local terms energy: -140.384660 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: 4.618 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -206.268934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.268934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.268934 (E_RNA) where: Base-Base interactions energy: -83.703 where: short stacking energy: -64.995 Base-Backbone interact. energy: -0.802 local terms energy: -121.763673 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: 4.314 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -814.664071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.664071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.664071 (E_RNA) where: Base-Base interactions energy: -551.342 where: short stacking energy: -231.832 Base-Backbone interact. energy: -2.794 local terms energy: -260.528915 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -71.866 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -798.680327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.680327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.680327 (E_RNA) where: Base-Base interactions energy: -550.827 where: short stacking energy: -246.370 Base-Backbone interact. energy: -2.248 local terms energy: -245.605743 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -77.712 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -757.544843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.544843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.544843 (E_RNA) where: Base-Base interactions energy: -526.881 where: short stacking energy: -222.172 Base-Backbone interact. energy: -0.564 local terms energy: -230.099835 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -65.974 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -691.849440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.849440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.849440 (E_RNA) where: Base-Base interactions energy: -461.822 where: short stacking energy: -196.871 Base-Backbone interact. energy: -0.398 local terms energy: -229.629378 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -60.231 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -642.167419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.167419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.167419 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -189.286 Base-Backbone interact. energy: -1.617 local terms energy: -204.238008 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -47.330 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -614.599345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.599345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.599345 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -175.182 Base-Backbone interact. energy: -0.207 local terms energy: -191.759899 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -42.616 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -503.184935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.184935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.184935 (E_RNA) where: Base-Base interactions energy: -325.297 where: short stacking energy: -148.872 Base-Backbone interact. energy: -1.090 local terms energy: -176.798796 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -30.297 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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -351.239680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.239680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.239680 (E_RNA) where: Base-Base interactions energy: -196.691 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.779 local terms energy: -153.769292 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -10.585 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -252.652447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.652447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.652447 (E_RNA) where: Base-Base interactions energy: -145.025 where: short stacking energy: -82.045 Base-Backbone interact. energy: 0.216 local terms energy: -107.843186 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -0.687 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -217.790325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.790325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.790325 (E_RNA) where: Base-Base interactions energy: -77.846 where: short stacking energy: -64.015 Base-Backbone interact. energy: 2.009 local terms energy: -141.953266 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -7.667 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -799.996540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.996540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.996540 (E_RNA) where: Base-Base interactions energy: -544.868 where: short stacking energy: -239.048 Base-Backbone interact. energy: -1.171 local terms energy: -253.956769 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -67.119 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: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -784.339375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.339375 (E_RNA) where: Base-Base interactions energy: -539.084 where: short stacking energy: -245.458 Base-Backbone interact. energy: 0.032 local terms energy: -245.286993 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -29.878 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: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -725.169694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.169694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.169694 (E_RNA) where: Base-Base interactions energy: -496.920 where: short stacking energy: -204.957 Base-Backbone interact. energy: -0.214 local terms energy: -228.034920 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -64.543 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -717.982486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.982486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.982486 (E_RNA) where: Base-Base interactions energy: -507.775 where: short stacking energy: -221.844 Base-Backbone interact. energy: 1.101 local terms energy: -211.307760 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -63.054 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -658.837897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.837897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.837897 (E_RNA) where: Base-Base interactions energy: -464.303 where: short stacking energy: -201.720 Base-Backbone interact. energy: 2.691 local terms energy: -197.226236 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -51.300 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -634.047372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.047372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.047372 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -194.261 Base-Backbone interact. energy: -1.210 local terms energy: -194.551661 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -46.916 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -570.355753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.355753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355753 (E_RNA) where: Base-Base interactions energy: -395.680 where: short stacking energy: -169.167 Base-Backbone interact. energy: -2.106 local terms energy: -172.569830 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -44.838 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: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -471.303759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.303759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.303759 (E_RNA) where: Base-Base interactions energy: -299.201 where: short stacking energy: -152.665 Base-Backbone interact. energy: 0.351 local terms energy: -172.453363 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -31.530 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -208.079494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.079494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.079494 (E_RNA) where: Base-Base interactions energy: -89.201 where: short stacking energy: -74.021 Base-Backbone interact. energy: -1.019 local terms energy: -117.860092 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: 7.943 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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -236.081801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.081801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.081801 (E_RNA) where: Base-Base interactions energy: -88.674 where: short stacking energy: -68.317 Base-Backbone interact. energy: -1.326 local terms energy: -146.081910 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -8.053 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -811.735797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.735797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.735797 (E_RNA) where: Base-Base interactions energy: -550.839 where: short stacking energy: -247.024 Base-Backbone interact. energy: -1.371 local terms energy: -259.525247 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -74.053 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: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -787.719143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.719143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.719143 (E_RNA) where: Base-Base interactions energy: -540.022 where: short stacking energy: -250.426 Base-Backbone interact. energy: -0.376 local terms energy: -247.321313 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -73.071 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -720.985475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.985475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.985475 (E_RNA) where: Base-Base interactions energy: -489.239 where: short stacking energy: -207.937 Base-Backbone interact. energy: -1.212 local terms energy: -230.534864 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -65.177 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -745.563903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.563903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.563903 (E_RNA) where: Base-Base interactions energy: -507.778 where: short stacking energy: -222.039 Base-Backbone interact. energy: -0.486 local terms energy: -237.299120 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -64.539 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -670.309998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.309998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.309998 (E_RNA) where: Base-Base interactions energy: -456.760 where: short stacking energy: -206.064 Base-Backbone interact. energy: -0.895 local terms energy: -212.655477 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -28.527 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -669.609405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.609405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.609405 (E_RNA) where: Base-Base interactions energy: -477.201 where: short stacking energy: -210.846 Base-Backbone interact. energy: -1.891 local terms energy: -190.517991 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -53.383 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: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -541.677715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.677715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.677715 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.379 local terms energy: -176.409873 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -47.302 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -436.190100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.190100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.190100 (E_RNA) where: Base-Base interactions energy: -253.176 where: short stacking energy: -120.391 Base-Backbone interact. energy: -1.376 local terms energy: -181.638204 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -29.829 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -229.448133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.448133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.448133 (E_RNA) where: Base-Base interactions energy: -94.004 where: short stacking energy: -78.984 Base-Backbone interact. energy: -0.451 local terms energy: -134.993325 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -7.409 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: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -231.819612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.819612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.819612 (E_RNA) where: Base-Base interactions energy: -87.869 where: short stacking energy: -68.571 Base-Backbone interact. energy: -1.123 local terms energy: -142.827580 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -4.669 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: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -798.080435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.080435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.080435 (E_RNA) where: Base-Base interactions energy: -549.652 where: short stacking energy: -236.902 Base-Backbone interact. energy: -0.274 local terms energy: -248.154387 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -72.180 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -781.224182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.224182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.224182 (E_RNA) where: Base-Base interactions energy: -528.981 where: short stacking energy: -235.990 Base-Backbone interact. energy: -2.064 local terms energy: -250.179083 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -70.653 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -737.635106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.635106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.635106 (E_RNA) where: Base-Base interactions energy: -493.010 where: short stacking energy: -228.124 Base-Backbone interact. energy: -0.125 local terms energy: -244.500052 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -67.958 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: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -665.716645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.716645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.716645 (E_RNA) where: Base-Base interactions energy: -453.426 where: short stacking energy: -181.348 Base-Backbone interact. energy: -0.885 local terms energy: -211.405620 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -52.898 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -661.221914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.221914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.221914 (E_RNA) where: Base-Base interactions energy: -467.461 where: short stacking energy: -183.435 Base-Backbone interact. energy: 0.513 local terms energy: -194.274708 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.926 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -624.041206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.041206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.041206 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -196.908 Base-Backbone interact. energy: -1.379 local terms energy: -187.668531 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -51.976 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -537.752237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.752237 (E_RNA) where: Base-Base interactions energy: -360.733 where: short stacking energy: -156.134 Base-Backbone interact. energy: 0.608 local terms energy: -177.627316 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -38.814 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: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -401.600196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.600196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.600196 (E_RNA) where: Base-Base interactions energy: -240.137 where: short stacking energy: -114.390 Base-Backbone interact. energy: 0.867 local terms energy: -162.330851 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -20.241 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -207.071886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.071886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.071886 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -58.494 Base-Backbone interact. energy: 2.643 local terms energy: -133.224305 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: 11.444 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -225.404293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.404293 (E_RNA) where: Base-Base interactions energy: -96.086 where: short stacking energy: -41.790 Base-Backbone interact. energy: 2.618 local terms energy: -131.936273 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: 7.783 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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -789.846030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.846030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.846030 (E_RNA) where: Base-Base interactions energy: -529.008 where: short stacking energy: -236.080 Base-Backbone interact. energy: -0.321 local terms energy: -260.517530 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -77.330 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -763.448210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.448210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.448210 (E_RNA) where: Base-Base interactions energy: -514.930 where: short stacking energy: -213.551 Base-Backbone interact. energy: -1.874 local terms energy: -246.644273 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -67.882 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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -738.263156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.263156 (E_RNA) where: Base-Base interactions energy: -514.436 where: short stacking energy: -229.896 Base-Backbone interact. energy: 0.472 local terms energy: -224.299224 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -67.195 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -651.265695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.265695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.265695 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -188.391 Base-Backbone interact. energy: -0.924 local terms energy: -221.683966 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -52.793 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: 405 Temperature: 1.100000 Total energy: -689.245472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.245472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.245472 (E_RNA) where: Base-Base interactions energy: -466.570 where: short stacking energy: -205.727 Base-Backbone interact. energy: -0.771 local terms energy: -221.904929 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -61.531 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -578.257095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257095 (E_RNA) where: Base-Base interactions energy: -373.063 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.834 local terms energy: -204.359999 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -40.368 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -584.933966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933966 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -161.786 Base-Backbone interact. energy: 0.521 local terms energy: -191.546237 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -369.419560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.419560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.419560 (E_RNA) where: Base-Base interactions energy: -217.959 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.648 local terms energy: -150.812444 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -11.118 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: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -209.989811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.989811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.989811 (E_RNA) where: Base-Base interactions energy: -76.296 where: short stacking energy: -66.061 Base-Backbone interact. energy: -1.063 local terms energy: -132.630456 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: 3.653 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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -220.890391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.890391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.890391 (E_RNA) where: Base-Base interactions energy: -83.096 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.054 local terms energy: -137.740526 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -2.678 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -794.841178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.841178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.841178 (E_RNA) where: Base-Base interactions energy: -532.621 where: short stacking energy: -239.478 Base-Backbone interact. energy: -0.215 local terms energy: -262.004624 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -71.403 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -779.426298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.426298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.426298 (E_RNA) where: Base-Base interactions energy: -541.271 where: short stacking energy: -235.500 Base-Backbone interact. energy: -0.121 local terms energy: -238.034514 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -34.805 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -721.304140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.304140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.304140 (E_RNA) where: Base-Base interactions energy: -486.630 where: short stacking energy: -210.499 Base-Backbone interact. energy: -0.326 local terms energy: -234.348370 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -34.316 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -671.556870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.556870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.556870 (E_RNA) where: Base-Base interactions energy: -448.252 where: short stacking energy: -199.760 Base-Backbone interact. energy: -2.224 local terms energy: -221.080370 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -36.416 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: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -667.102843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.102843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.102843 (E_RNA) where: Base-Base interactions energy: -454.132 where: short stacking energy: -193.092 Base-Backbone interact. energy: -1.366 local terms energy: -211.604841 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -54.026 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: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -543.911925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.911925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911925 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.716 local terms energy: -184.128401 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -38.051 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -567.978502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978502 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -152.845 Base-Backbone interact. energy: -1.775 local terms energy: -181.803373 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -29.175 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -355.142892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.142892 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.428 local terms energy: -154.465973 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -20.386 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: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -238.568121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.568121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.568121 (E_RNA) where: Base-Base interactions energy: -100.749 where: short stacking energy: -78.054 Base-Backbone interact. energy: 0.581 local terms energy: -138.399569 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: 0.913 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -207.208708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.208708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.208708 (E_RNA) where: Base-Base interactions energy: -85.408 where: short stacking energy: -58.645 Base-Backbone interact. energy: 0.363 local terms energy: -122.164511 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: 5.187 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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -792.495272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.495272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.495272 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -232.577 Base-Backbone interact. energy: -1.019 local terms energy: -247.482480 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -70.867 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -788.882638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.882638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.882638 (E_RNA) where: Base-Base interactions energy: -537.254 where: short stacking energy: -232.435 Base-Backbone interact. energy: -2.005 local terms energy: -249.623808 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -70.619 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -696.573097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.573097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.573097 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -211.069 Base-Backbone interact. energy: -0.269 local terms energy: -226.560657 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -63.689 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -687.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.569175 (E_RNA) where: Base-Base interactions energy: -466.210 where: short stacking energy: -206.184 Base-Backbone interact. energy: -2.327 local terms energy: -219.032060 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -60.614 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -677.634621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.634621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.634621 (E_RNA) where: Base-Base interactions energy: -462.418 where: short stacking energy: -200.007 Base-Backbone interact. energy: 0.444 local terms energy: -215.661126 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -53.293 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -507.432936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.432936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.432936 (E_RNA) where: Base-Base interactions energy: -309.599 where: short stacking energy: -158.530 Base-Backbone interact. energy: 0.427 local terms energy: -198.260759 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -33.369 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -487.048448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.048448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.048448 (E_RNA) where: Base-Base interactions energy: -309.401 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.527 local terms energy: -177.120654 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -30.999 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: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -411.754161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.754161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.754161 (E_RNA) where: Base-Base interactions energy: -238.533 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.082 local terms energy: -173.140085 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -20.601 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -217.288393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.288393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.288393 (E_RNA) where: Base-Base interactions energy: -87.447 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.348 local terms energy: -129.492949 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -4.968 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -201.796139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.796139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.796139 (E_RNA) where: Base-Base interactions energy: -86.299 where: short stacking energy: -53.659 Base-Backbone interact. energy: 0.172 local terms energy: -115.670040 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: 13.760 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -804.390550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.390550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.390550 (E_RNA) where: Base-Base interactions energy: -541.921 where: short stacking energy: -242.424 Base-Backbone interact. energy: -0.742 local terms energy: -261.728121 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -76.506 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -792.411306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.411306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.411306 (E_RNA) where: Base-Base interactions energy: -546.002 where: short stacking energy: -233.365 Base-Backbone interact. energy: -1.220 local terms energy: -245.188672 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -74.778 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: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -706.478612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.478612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.478612 (E_RNA) where: Base-Base interactions energy: -473.734 where: short stacking energy: -207.488 Base-Backbone interact. energy: -1.056 local terms energy: -231.689086 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -64.905 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -714.123532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.123532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.123532 (E_RNA) where: Base-Base interactions energy: -480.911 where: short stacking energy: -209.843 Base-Backbone interact. energy: -0.088 local terms energy: -233.124486 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -62.967 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -638.520341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.520341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.520341 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -207.478 Base-Backbone interact. energy: -0.663 local terms energy: -200.665318 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -60.319 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -538.430453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.430453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430453 (E_RNA) where: Base-Base interactions energy: -348.027 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.830 local terms energy: -189.573342 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.248 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: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -484.061607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.061607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061607 (E_RNA) where: Base-Base interactions energy: -309.403 where: short stacking energy: -147.848 Base-Backbone interact. energy: 0.808 local terms energy: -175.467168 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -25.340 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: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -378.146452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.146452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.146452 (E_RNA) where: Base-Base interactions energy: -227.106 where: short stacking energy: -105.337 Base-Backbone interact. energy: 0.463 local terms energy: -151.504325 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -15.283 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -205.762913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.762913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.762913 (E_RNA) where: Base-Base interactions energy: -67.530 where: short stacking energy: -57.992 Base-Backbone interact. energy: 2.775 local terms energy: -141.007442 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -4.901 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -239.247813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.247813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.247813 (E_RNA) where: Base-Base interactions energy: -119.573 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.316 local terms energy: -119.359142 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: 1.915 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: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -801.463212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.463212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.463212 (E_RNA) where: Base-Base interactions energy: -546.807 where: short stacking energy: -247.169 Base-Backbone interact. energy: -0.621 local terms energy: -254.035614 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -75.747 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: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -780.879564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.879564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.879564 (E_RNA) where: Base-Base interactions energy: -529.694 where: short stacking energy: -235.142 Base-Backbone interact. energy: -0.377 local terms energy: -250.809345 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -72.571 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: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -725.918181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.918181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.918181 (E_RNA) where: Base-Base interactions energy: -476.815 where: short stacking energy: -201.553 Base-Backbone interact. energy: -1.853 local terms energy: -247.249652 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -31.425 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -720.651978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.651978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.651978 (E_RNA) where: Base-Base interactions energy: -483.234 where: short stacking energy: -208.686 Base-Backbone interact. energy: 1.325 local terms energy: -238.742787 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -66.246 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -654.940011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.940011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.940011 (E_RNA) where: Base-Base interactions energy: -441.782 where: short stacking energy: -190.710 Base-Backbone interact. energy: -2.663 local terms energy: -210.495077 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -26.595 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -538.922105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.922105 (E_RNA) where: Base-Base interactions energy: -350.869 where: short stacking energy: -159.785 Base-Backbone interact. energy: -1.203 local terms energy: -186.849531 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -44.791 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -492.059360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.059360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059360 (E_RNA) where: Base-Base interactions energy: -319.936 where: short stacking energy: -147.849 Base-Backbone interact. energy: 1.067 local terms energy: -173.190786 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -27.482 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -394.431038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431038 (E_RNA) where: Base-Base interactions energy: -247.573 where: short stacking energy: -100.051 Base-Backbone interact. energy: -1.329 local terms energy: -145.529338 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -11.941 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -247.035896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.035896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.035896 (E_RNA) where: Base-Base interactions energy: -111.958 where: short stacking energy: -86.315 Base-Backbone interact. energy: 1.371 local terms energy: -136.448939 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -5.683 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -234.287722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.287722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.287722 (E_RNA) where: Base-Base interactions energy: -128.753 where: short stacking energy: -65.280 Base-Backbone interact. energy: 3.738 local terms energy: -109.272338 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: 4.487 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -803.575144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.575144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.575144 (E_RNA) where: Base-Base interactions energy: -542.428 where: short stacking energy: -233.840 Base-Backbone interact. energy: -1.280 local terms energy: -259.867559 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -72.604 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: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -783.697118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.697118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.697118 (E_RNA) where: Base-Base interactions energy: -531.564 where: short stacking energy: -236.422 Base-Backbone interact. energy: -1.584 local terms energy: -250.549069 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -70.832 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -745.516201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.516201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.516201 (E_RNA) where: Base-Base interactions energy: -504.912 where: short stacking energy: -234.667 Base-Backbone interact. energy: -0.317 local terms energy: -240.286420 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -70.581 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -711.192916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.192916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.192916 (E_RNA) where: Base-Base interactions energy: -480.976 where: short stacking energy: -221.161 Base-Backbone interact. energy: -0.982 local terms energy: -229.235007 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -66.498 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -648.445554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.445554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.445554 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -200.283 Base-Backbone interact. energy: 1.151 local terms energy: -214.137054 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -51.810 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: 410 Temperature: 1.150000 Total energy: -522.282362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.282362 (E_RNA) where: Base-Base interactions energy: -333.151 where: short stacking energy: -151.522 Base-Backbone interact. energy: 0.590 local terms energy: -189.721334 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -36.702 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -508.524877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524877 (E_RNA) where: Base-Base interactions energy: -326.005 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.326 local terms energy: -182.193739 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -33.541 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -392.390601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.390601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.390601 (E_RNA) where: Base-Base interactions energy: -240.732 where: short stacking energy: -120.813 Base-Backbone interact. energy: 0.750 local terms energy: -152.409222 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -21.146 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -203.967662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.967662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.967662 (E_RNA) where: Base-Base interactions energy: -79.932 where: short stacking energy: -66.025 Base-Backbone interact. energy: 0.599 local terms energy: -124.635440 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: 3.189 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -212.107950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.107950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.107950 (E_RNA) where: Base-Base interactions energy: -64.555 where: short stacking energy: -59.173 Base-Backbone interact. energy: -1.656 local terms energy: -145.897817 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -10.277 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: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -806.668248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.668248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.668248 (E_RNA) where: Base-Base interactions energy: -554.153 where: short stacking energy: -242.899 Base-Backbone interact. energy: -3.137 local terms energy: -249.377753 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -72.566 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: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -785.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.560592 (E_RNA) where: Base-Base interactions energy: -529.700 where: short stacking energy: -235.688 Base-Backbone interact. energy: -0.556 local terms energy: -255.304491 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -72.464 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -702.530910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.530910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.530910 (E_RNA) where: Base-Base interactions energy: -471.985 where: short stacking energy: -201.246 Base-Backbone interact. energy: 1.395 local terms energy: -231.940667 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -62.863 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: 411 Temperature: 1.050000 Total energy: -700.658358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.658358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.658358 (E_RNA) where: Base-Base interactions energy: -470.653 where: short stacking energy: -202.276 Base-Backbone interact. energy: -0.395 local terms energy: -229.610160 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -31.581 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: 411 Temperature: 1.100000 Total energy: -634.876977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.876977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.876977 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -189.219 Base-Backbone interact. energy: -0.408 local terms energy: -187.896981 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -45.085 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -557.820863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820863 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -167.556 Base-Backbone interact. energy: 2.090 local terms energy: -188.733321 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -35.349 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: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -453.663666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.663666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.663666 (E_RNA) where: Base-Base interactions energy: -284.860 where: short stacking energy: -126.534 Base-Backbone interact. energy: -1.336 local terms energy: -167.467920 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -21.878 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -402.012047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.012047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.012047 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.915 local terms energy: -153.363583 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -13.854 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: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -218.532664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.532664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.532664 (E_RNA) where: Base-Base interactions energy: -81.087 where: short stacking energy: -76.440 Base-Backbone interact. energy: -0.864 local terms energy: -136.581785 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -3.734 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -198.910750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.910750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.910750 (E_RNA) where: Base-Base interactions energy: -72.185 where: short stacking energy: -35.816 Base-Backbone interact. energy: -0.847 local terms energy: -125.878384 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: 8.731 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -795.418993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.418993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.418993 (E_RNA) where: Base-Base interactions energy: -537.915 where: short stacking energy: -236.255 Base-Backbone interact. energy: -0.341 local terms energy: -257.163224 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -75.941 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: 412 Temperature: 0.950000 Total energy: -779.957965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.957965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.957965 (E_RNA) where: Base-Base interactions energy: -546.830 where: short stacking energy: -252.357 Base-Backbone interact. energy: -0.223 local terms energy: -232.905114 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -71.188 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: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -731.950320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.950320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.950320 (E_RNA) where: Base-Base interactions energy: -491.420 where: short stacking energy: -209.589 Base-Backbone interact. energy: -0.511 local terms energy: -240.019172 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -63.307 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -692.816753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.816753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.816753 (E_RNA) where: Base-Base interactions energy: -480.385 where: short stacking energy: -197.942 Base-Backbone interact. energy: -0.451 local terms energy: -211.980167 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -28.898 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -655.369348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.369348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.369348 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -196.824 Base-Backbone interact. energy: -2.087 local terms energy: -189.103885 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.632 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -552.756881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.756881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756881 (E_RNA) where: Base-Base interactions energy: -356.105 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.342 local terms energy: -196.309879 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -48.070 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -454.851202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.851202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.851202 (E_RNA) where: Base-Base interactions energy: -287.744 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.946 local terms energy: -166.161238 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -27.729 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -317.303691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.303691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.303691 (E_RNA) where: Base-Base interactions energy: -180.166 where: short stacking energy: -90.334 Base-Backbone interact. energy: -1.047 local terms energy: -136.090421 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -4.202 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -214.891121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.891121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.891121 (E_RNA) where: Base-Base interactions energy: -86.836 where: short stacking energy: -50.214 Base-Backbone interact. energy: -1.149 local terms energy: -126.906019 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: 9.973 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -206.752086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.752086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.752086 (E_RNA) where: Base-Base interactions energy: -63.745 where: short stacking energy: -63.343 Base-Backbone interact. energy: 3.274 local terms energy: -146.280595 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -30.547 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -803.515289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.515289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.515289 (E_RNA) where: Base-Base interactions energy: -539.773 where: short stacking energy: -246.240 Base-Backbone interact. energy: 0.412 local terms energy: -264.154410 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -75.919 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -753.389296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.389296 (E_RNA) where: Base-Base interactions energy: -520.564 where: short stacking energy: -239.649 Base-Backbone interact. energy: -0.020 local terms energy: -232.805293 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -72.652 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -764.702505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.702505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.702505 (E_RNA) where: Base-Base interactions energy: -519.266 where: short stacking energy: -226.635 Base-Backbone interact. energy: -1.117 local terms energy: -244.319973 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -72.128 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -685.499176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.499176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.499176 (E_RNA) where: Base-Base interactions energy: -477.791 where: short stacking energy: -199.113 Base-Backbone interact. energy: -1.780 local terms energy: -205.928218 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -50.552 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -659.482474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.482474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.482474 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -206.761 Base-Backbone interact. energy: -2.055 local terms energy: -220.158318 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -63.673 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -549.207045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.207045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207045 (E_RNA) where: Base-Base interactions energy: -356.296 where: short stacking energy: -149.931 Base-Backbone interact. energy: -1.253 local terms energy: -191.657732 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -43.010 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -474.297835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.297835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.297835 (E_RNA) where: Base-Base interactions energy: -292.942 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.407 local terms energy: -180.948316 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -37.784 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -321.484011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.484011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.484011 (E_RNA) where: Base-Base interactions energy: -174.342 where: short stacking energy: -78.135 Base-Backbone interact. energy: -1.656 local terms energy: -145.485901 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -0.330 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: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -288.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.551604 (E_RNA) where: Base-Base interactions energy: -133.592 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.742 local terms energy: -154.217674 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -16.158 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -231.294095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.294095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.294095 (E_RNA) where: Base-Base interactions energy: -87.507 where: short stacking energy: -70.237 Base-Backbone interact. energy: -0.218 local terms energy: -143.569251 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -8.731 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -812.100640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.100640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.100640 (E_RNA) where: Base-Base interactions energy: -553.022 where: short stacking energy: -232.825 Base-Backbone interact. energy: -0.041 local terms energy: -259.037597 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -71.289 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: 414 Temperature: 0.950000 Total energy: -740.976705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.976705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.976705 (E_RNA) where: Base-Base interactions energy: -494.390 where: short stacking energy: -207.415 Base-Backbone interact. energy: -0.362 local terms energy: -246.224254 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -69.381 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -718.862088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.862088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.862088 (E_RNA) where: Base-Base interactions energy: -507.095 where: short stacking energy: -211.167 Base-Backbone interact. energy: -2.061 local terms energy: -209.706291 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -64.176 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: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -744.048139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.048139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.048139 (E_RNA) where: Base-Base interactions energy: -524.341 where: short stacking energy: -227.911 Base-Backbone interact. energy: -0.374 local terms energy: -219.332463 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -66.212 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -652.762652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.762652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.762652 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -188.629 Base-Backbone interact. energy: 2.054 local terms energy: -217.089040 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -50.761 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -542.747237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747237 (E_RNA) where: Base-Base interactions energy: -340.555 where: short stacking energy: -172.259 Base-Backbone interact. energy: -1.983 local terms energy: -200.209366 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -46.194 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: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -378.777636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.777636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.777636 (E_RNA) where: Base-Base interactions energy: -218.548 where: short stacking energy: -119.577 Base-Backbone interact. energy: 0.486 local terms energy: -160.716032 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -10.770 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -372.996292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.996292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.996292 (E_RNA) where: Base-Base interactions energy: -218.106 where: short stacking energy: -115.630 Base-Backbone interact. energy: -1.131 local terms energy: -153.759541 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.000 (S_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: 414 Temperature: 1.300000 Total energy: -257.354473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.354473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.354473 (E_RNA) where: Base-Base interactions energy: -124.768 where: short stacking energy: -80.273 Base-Backbone interact. energy: 11.674 local terms energy: -144.260509 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -2.743 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -224.141790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.141790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.141790 (E_RNA) where: Base-Base interactions energy: -85.679 where: short stacking energy: -58.579 Base-Backbone interact. energy: 0.026 local terms energy: -138.489325 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -5.474 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -819.085972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.085972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.085972 (E_RNA) where: Base-Base interactions energy: -566.485 where: short stacking energy: -259.080 Base-Backbone interact. energy: -0.553 local terms energy: -252.048184 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -73.828 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -752.662629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.662629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.662629 (E_RNA) where: Base-Base interactions energy: -505.428 where: short stacking energy: -217.590 Base-Backbone interact. energy: -0.627 local terms energy: -246.608203 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -703.660048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.660048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.660048 (E_RNA) where: Base-Base interactions energy: -492.549 where: short stacking energy: -200.504 Base-Backbone interact. energy: -0.885 local terms energy: -210.225695 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -55.538 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: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -765.097488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.097488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.097488 (E_RNA) where: Base-Base interactions energy: -523.560 where: short stacking energy: -230.309 Base-Backbone interact. energy: 0.298 local terms energy: -241.835678 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -63.290 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: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -643.775793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.775793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.775793 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -166.726 Base-Backbone interact. energy: 1.898 local terms energy: -206.170545 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -48.317 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -501.392704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.392704 (E_RNA) where: Base-Base interactions energy: -330.285 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.069 local terms energy: -171.039308 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -37.642 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: 415 Temperature: 1.200000 Total energy: -365.603194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.603194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.603194 (E_RNA) where: Base-Base interactions energy: -215.386 where: short stacking energy: -128.505 Base-Backbone interact. energy: 4.284 local terms energy: -154.500759 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -22.096 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -386.320008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.320008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.320008 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -125.547 Base-Backbone interact. energy: -2.307 local terms energy: -154.955833 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -23.014 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -284.504865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.504865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.504865 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -81.770 Base-Backbone interact. energy: 0.268 local terms energy: -135.916090 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -5.896 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: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -211.174093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.174093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.174093 (E_RNA) where: Base-Base interactions energy: -90.404 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.340 local terms energy: -120.430508 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: 0.461 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -803.037953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.037953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.037953 (E_RNA) where: Base-Base interactions energy: -550.154 where: short stacking energy: -234.747 Base-Backbone interact. energy: 2.346 local terms energy: -255.229936 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -70.533 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -745.852955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.852955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.852955 (E_RNA) where: Base-Base interactions energy: -517.428 where: short stacking energy: -226.265 Base-Backbone interact. energy: 0.033 local terms energy: -228.458691 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -69.601 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -790.417658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.417658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.417658 (E_RNA) where: Base-Base interactions energy: -551.619 where: short stacking energy: -236.381 Base-Backbone interact. energy: -1.867 local terms energy: -236.931738 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -66.898 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: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -694.312835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.312835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.312835 (E_RNA) where: Base-Base interactions energy: -476.241 where: short stacking energy: -193.724 Base-Backbone interact. energy: -0.378 local terms energy: -217.694259 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -56.427 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -647.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.039865 (E_RNA) where: Base-Base interactions energy: -457.232 where: short stacking energy: -192.653 Base-Backbone interact. energy: -1.781 local terms energy: -188.027148 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -44.053 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -552.118624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118624 (E_RNA) where: Base-Base interactions energy: -350.403 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.371 local terms energy: -201.344071 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -48.348 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -347.150856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.150856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.150856 (E_RNA) where: Base-Base interactions energy: -194.572 where: short stacking energy: -94.968 Base-Backbone interact. energy: -1.196 local terms energy: -151.382790 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -13.375 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -384.420152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.420152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.420152 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -130.538 Base-Backbone interact. energy: -0.528 local terms energy: -141.480075 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -22.446 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -294.869576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.869576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.869576 (E_RNA) where: Base-Base interactions energy: -152.788 where: short stacking energy: -80.118 Base-Backbone interact. energy: -1.141 local terms energy: -140.940559 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -4.649 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -260.470789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.470789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.470789 (E_RNA) where: Base-Base interactions energy: -126.110 where: short stacking energy: -78.235 Base-Backbone interact. energy: -0.890 local terms energy: -133.470649 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -5.771 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -795.375768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.375768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.375768 (E_RNA) where: Base-Base interactions energy: -537.604 where: short stacking energy: -243.182 Base-Backbone interact. energy: -1.732 local terms energy: -256.039755 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -71.608 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: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -772.882980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.882980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.882980 (E_RNA) where: Base-Base interactions energy: -531.272 where: short stacking energy: -240.251 Base-Backbone interact. energy: -0.278 local terms energy: -241.332480 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -41.232 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -733.631197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.631197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.631197 (E_RNA) where: Base-Base interactions energy: -487.805 where: short stacking energy: -199.192 Base-Backbone interact. energy: -0.396 local terms energy: -245.429699 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -66.841 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -715.715730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.715730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.715730 (E_RNA) where: Base-Base interactions energy: -496.881 where: short stacking energy: -213.473 Base-Backbone interact. energy: -0.184 local terms energy: -218.650847 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -26.535 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -628.662805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.662805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.662805 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -176.541 Base-Backbone interact. energy: -2.571 local terms energy: -184.981913 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -32.450 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -534.373665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373665 (E_RNA) where: Base-Base interactions energy: -347.899 where: short stacking energy: -165.117 Base-Backbone interact. energy: 1.730 local terms energy: -188.204315 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -40.062 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -309.216804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.216804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.216804 (E_RNA) where: Base-Base interactions energy: -146.702 where: short stacking energy: -95.473 Base-Backbone interact. energy: -1.940 local terms energy: -160.574159 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -8.686 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -353.595847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.595847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.595847 (E_RNA) where: Base-Base interactions energy: -182.044 where: short stacking energy: -97.077 Base-Backbone interact. energy: -0.027 local terms energy: -171.524884 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -29.459 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -250.541289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.541289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.541289 (E_RNA) where: Base-Base interactions energy: -110.457 where: short stacking energy: -68.048 Base-Backbone interact. energy: 0.048 local terms energy: -140.132255 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: 0.892 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -206.629681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.629681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.629681 (E_RNA) where: Base-Base interactions energy: -97.281 where: short stacking energy: -53.894 Base-Backbone interact. energy: -0.893 local terms energy: -108.454951 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: 3.921 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -799.665613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.665613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.665613 (E_RNA) where: Base-Base interactions energy: -539.379 where: short stacking energy: -232.887 Base-Backbone interact. energy: -1.068 local terms energy: -259.218784 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -38.455 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: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -765.173276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.173276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.173276 (E_RNA) where: Base-Base interactions energy: -523.253 where: short stacking energy: -233.482 Base-Backbone interact. energy: -0.306 local terms energy: -241.613887 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -65.663 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -740.781710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.781710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.781710 (E_RNA) where: Base-Base interactions energy: -501.936 where: short stacking energy: -237.232 Base-Backbone interact. energy: -0.977 local terms energy: -237.868344 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -68.175 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: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -703.918541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.918541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.918541 (E_RNA) where: Base-Base interactions energy: -480.250 where: short stacking energy: -207.630 Base-Backbone interact. energy: -1.773 local terms energy: -221.895639 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -30.942 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -600.863936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.863936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.863936 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.397 local terms energy: -201.723132 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -40.992 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -509.446414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.446414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.446414 (E_RNA) where: Base-Base interactions energy: -306.478 where: short stacking energy: -128.373 Base-Backbone interact. energy: 0.334 local terms energy: -203.302266 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -34.859 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -389.402270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.402270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.402270 (E_RNA) where: Base-Base interactions energy: -228.076 where: short stacking energy: -99.871 Base-Backbone interact. energy: -1.332 local terms energy: -159.995217 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -5.138 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -308.362085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.362085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.362085 (E_RNA) where: Base-Base interactions energy: -160.170 where: short stacking energy: -92.080 Base-Backbone interact. energy: -1.130 local terms energy: -147.062253 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -14.214 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: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -251.566955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.566955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.566955 (E_RNA) where: Base-Base interactions energy: -102.107 where: short stacking energy: -74.442 Base-Backbone interact. energy: 0.410 local terms energy: -149.870130 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -0.917 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -214.458787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.458787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.458787 (E_RNA) where: Base-Base interactions energy: -68.304 where: short stacking energy: -47.820 Base-Backbone interact. energy: -2.277 local terms energy: -143.877541 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -28.064 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -789.359013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.359013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.359013 (E_RNA) where: Base-Base interactions energy: -541.666 where: short stacking energy: -231.014 Base-Backbone interact. energy: -0.569 local terms energy: -247.124200 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -73.243 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: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -753.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.124792 (E_RNA) where: Base-Base interactions energy: -502.064 where: short stacking energy: -210.019 Base-Backbone interact. energy: -1.578 local terms energy: -249.483169 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -66.344 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -748.911424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.911424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.911424 (E_RNA) where: Base-Base interactions energy: -513.316 where: short stacking energy: -220.071 Base-Backbone interact. energy: -2.101 local terms energy: -233.493852 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -67.214 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: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -715.546954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.546954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.546954 (E_RNA) where: Base-Base interactions energy: -489.890 where: short stacking energy: -210.539 Base-Backbone interact. energy: -0.518 local terms energy: -225.139239 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -59.543 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -644.704132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.704132 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -194.309 Base-Backbone interact. energy: -1.104 local terms energy: -213.487375 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -48.092 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -520.364200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.364200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.364200 (E_RNA) where: Base-Base interactions energy: -342.293 where: short stacking energy: -124.069 Base-Backbone interact. energy: 2.482 local terms energy: -180.552958 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -16.507 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -416.169756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.169756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.169756 (E_RNA) where: Base-Base interactions energy: -254.331 where: short stacking energy: -124.051 Base-Backbone interact. energy: -1.621 local terms energy: -160.217680 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -11.929 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: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -335.608046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.608046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.608046 (E_RNA) where: Base-Base interactions energy: -177.093 where: short stacking energy: -98.877 Base-Backbone interact. energy: -0.420 local terms energy: -158.094525 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -17.618 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -278.334387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.334387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.334387 (E_RNA) where: Base-Base interactions energy: -117.814 where: short stacking energy: -92.029 Base-Backbone interact. energy: 1.001 local terms energy: -161.521775 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -12.895 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -213.277930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.277930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.277930 (E_RNA) where: Base-Base interactions energy: -89.432 where: short stacking energy: -77.303 Base-Backbone interact. energy: 0.861 local terms energy: -124.706847 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: 1.908 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -807.332305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.332305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.332305 (E_RNA) where: Base-Base interactions energy: -562.208 where: short stacking energy: -243.562 Base-Backbone interact. energy: -2.164 local terms energy: -242.960210 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -72.524 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -750.277170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.277170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.277170 (E_RNA) where: Base-Base interactions energy: -502.461 where: short stacking energy: -225.077 Base-Backbone interact. energy: 0.721 local terms energy: -248.537561 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -70.830 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -760.689652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.689652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.689652 (E_RNA) where: Base-Base interactions energy: -521.649 where: short stacking energy: -235.495 Base-Backbone interact. energy: -1.439 local terms energy: -237.601545 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -67.419 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -708.886842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.886842 (E_RNA) where: Base-Base interactions energy: -493.715 where: short stacking energy: -213.097 Base-Backbone interact. energy: -1.383 local terms energy: -213.788795 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -52.443 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -640.255430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.255430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.255430 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -178.033 Base-Backbone interact. energy: -2.136 local terms energy: -201.079050 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -42.461 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: 420 Temperature: 1.150000 Total energy: -497.598583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.598583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.598583 (E_RNA) where: Base-Base interactions energy: -325.699 where: short stacking energy: -137.299 Base-Backbone interact. energy: 0.267 local terms energy: -172.166667 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -29.099 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -507.402901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.402901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.402901 (E_RNA) where: Base-Base interactions energy: -314.991 where: short stacking energy: -159.201 Base-Backbone interact. energy: -1.131 local terms energy: -191.280627 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -37.764 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -306.940612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.940612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.940612 (E_RNA) where: Base-Base interactions energy: -160.534 where: short stacking energy: -85.615 Base-Backbone interact. energy: -0.588 local terms energy: -145.818170 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -4.798 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -259.967945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.967945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.967945 (E_RNA) where: Base-Base interactions energy: -140.458 where: short stacking energy: -96.671 Base-Backbone interact. energy: 1.527 local terms energy: -121.036403 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -9.040 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -229.078040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.078040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.078040 (E_RNA) where: Base-Base interactions energy: -108.887 where: short stacking energy: -61.810 Base-Backbone interact. energy: -1.032 local terms energy: -119.158773 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -7.033 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -798.968332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.968332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.968332 (E_RNA) where: Base-Base interactions energy: -557.265 where: short stacking energy: -239.705 Base-Backbone interact. energy: 2.983 local terms energy: -244.686350 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -67.198 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -778.346666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.346666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.346666 (E_RNA) where: Base-Base interactions energy: -530.549 where: short stacking energy: -225.375 Base-Backbone interact. energy: -1.730 local terms energy: -246.067964 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -67.776 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: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -739.487796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.487796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.487796 (E_RNA) where: Base-Base interactions energy: -511.790 where: short stacking energy: -238.429 Base-Backbone interact. energy: -0.246 local terms energy: -227.452464 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -36.251 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -711.702753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.702753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.702753 (E_RNA) where: Base-Base interactions energy: -496.573 where: short stacking energy: -211.550 Base-Backbone interact. energy: -0.179 local terms energy: -214.951160 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -55.730 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -616.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.805198 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -176.896 Base-Backbone interact. energy: -0.484 local terms energy: -206.383674 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -41.643 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -517.164225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.164225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.164225 (E_RNA) where: Base-Base interactions energy: -322.247 where: short stacking energy: -161.816 Base-Backbone interact. energy: 5.422 local terms energy: -200.338548 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -40.688 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -510.430802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.430802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.430802 (E_RNA) where: Base-Base interactions energy: -330.293 where: short stacking energy: -139.905 Base-Backbone interact. energy: -1.661 local terms energy: -178.477414 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -33.987 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -301.088785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.088785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.088785 (E_RNA) where: Base-Base interactions energy: -158.423 where: short stacking energy: -82.236 Base-Backbone interact. energy: -2.091 local terms energy: -140.575671 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -5.598 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -273.492950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.492950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.492950 (E_RNA) where: Base-Base interactions energy: -146.290 where: short stacking energy: -85.046 Base-Backbone interact. energy: 2.625 local terms energy: -129.827028 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -25.183 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -200.129274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.129274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.129274 (E_RNA) where: Base-Base interactions energy: -98.517 where: short stacking energy: -69.375 Base-Backbone interact. energy: -2.186 local terms energy: -99.426191 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: 2.299 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: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -797.938342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.938342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.938342 (E_RNA) where: Base-Base interactions energy: -557.060 where: short stacking energy: -245.882 Base-Backbone interact. energy: 2.104 local terms energy: -242.981777 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -66.579 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: -781.502993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.502993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.502993 (E_RNA) where: Base-Base interactions energy: -545.677 where: short stacking energy: -219.318 Base-Backbone interact. energy: -1.563 local terms energy: -234.262373 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -63.873 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: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -736.403350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.403350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.403350 (E_RNA) where: Base-Base interactions energy: -507.357 where: short stacking energy: -228.304 Base-Backbone interact. energy: -0.438 local terms energy: -228.607670 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -69.801 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -701.772045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.772045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.772045 (E_RNA) where: Base-Base interactions energy: -480.378 where: short stacking energy: -202.920 Base-Backbone interact. energy: -2.212 local terms energy: -219.182322 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -28.859 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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -641.631129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.631129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.631129 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -202.381 Base-Backbone interact. energy: -1.888 local terms energy: -217.568043 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -30.255 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -507.375714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.375714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.375714 (E_RNA) where: Base-Base interactions energy: -308.108 where: short stacking energy: -162.112 Base-Backbone interact. energy: 0.569 local terms energy: -199.836425 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -35.998 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -559.467658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.467658 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -182.187 Base-Backbone interact. energy: -1.265 local terms energy: -179.754866 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.239 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -299.661939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.661939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.661939 (E_RNA) where: Base-Base interactions energy: -146.015 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.923 local terms energy: -152.723132 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -14.160 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -287.270095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.270095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.270095 (E_RNA) where: Base-Base interactions energy: -139.547 where: short stacking energy: -89.177 Base-Backbone interact. energy: 0.902 local terms energy: -148.625666 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -8.227 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -199.618324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.618324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.618324 (E_RNA) where: Base-Base interactions energy: -74.393 where: short stacking energy: -57.519 Base-Backbone interact. energy: -1.139 local terms energy: -124.086642 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -21.316 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -807.926832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.926832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.926832 (E_RNA) where: Base-Base interactions energy: -559.859 where: short stacking energy: -251.304 Base-Backbone interact. energy: -1.198 local terms energy: -246.870056 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -62.212 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -781.041305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.041305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.041305 (E_RNA) where: Base-Base interactions energy: -529.977 where: short stacking energy: -236.196 Base-Backbone interact. energy: -1.014 local terms energy: -250.050669 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -72.016 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -736.671932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.671932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.671932 (E_RNA) where: Base-Base interactions energy: -491.454 where: short stacking energy: -232.245 Base-Backbone interact. energy: -1.121 local terms energy: -244.097190 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -71.710 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: 423 Temperature: 1.050000 Total energy: -679.189984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.189984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.189984 (E_RNA) where: Base-Base interactions energy: -477.232 where: short stacking energy: -198.870 Base-Backbone interact. energy: -1.878 local terms energy: -200.079210 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -53.812 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: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -640.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.505153 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -190.667 Base-Backbone interact. energy: -1.237 local terms energy: -216.763062 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -56.503 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -613.756561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.756561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.756561 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -164.126 Base-Backbone interact. energy: -2.671 local terms energy: -210.851583 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -43.667 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -499.976658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.976658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.976658 (E_RNA) where: Base-Base interactions energy: -310.127 where: short stacking energy: -150.153 Base-Backbone interact. energy: 0.072 local terms energy: -189.922142 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -30.931 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -295.529330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.529330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.529330 (E_RNA) where: Base-Base interactions energy: -145.620 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.765 local terms energy: -149.144138 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -4.528 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -279.410846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.410846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.410846 (E_RNA) where: Base-Base interactions energy: -127.691 where: short stacking energy: -75.938 Base-Backbone interact. energy: 0.611 local terms energy: -152.330991 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -12.520 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -190.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.994751 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -53.641 Base-Backbone interact. energy: 5.170 local terms energy: -129.106649 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: 10.613 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -796.954313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.954313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.954313 (E_RNA) where: Base-Base interactions energy: -553.185 where: short stacking energy: -225.734 Base-Backbone interact. energy: -0.537 local terms energy: -243.232479 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -62.171 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -791.792476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.792476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.792476 (E_RNA) where: Base-Base interactions energy: -542.937 where: short stacking energy: -228.406 Base-Backbone interact. energy: -1.496 local terms energy: -247.359780 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -66.114 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -743.481091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.481091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.481091 (E_RNA) where: Base-Base interactions energy: -505.699 where: short stacking energy: -228.468 Base-Backbone interact. energy: -0.263 local terms energy: -237.518740 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -67.851 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -691.143081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.143081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.143081 (E_RNA) where: Base-Base interactions energy: -463.441 where: short stacking energy: -202.784 Base-Backbone interact. energy: -0.999 local terms energy: -226.703110 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -66.229 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: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -624.877161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.877161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.877161 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -196.354 Base-Backbone interact. energy: -2.208 local terms energy: -213.002901 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -52.789 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -602.153499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153499 (E_RNA) where: Base-Base interactions energy: -399.797 where: short stacking energy: -173.155 Base-Backbone interact. energy: 3.107 local terms energy: -205.463055 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -44.666 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -470.314025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.314025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.314025 (E_RNA) where: Base-Base interactions energy: -304.791 where: short stacking energy: -143.596 Base-Backbone interact. energy: 1.255 local terms energy: -166.777565 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -30.552 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -293.387613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.387613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.387613 (E_RNA) where: Base-Base interactions energy: -163.452 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.299 local terms energy: -129.636671 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -11.020 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -296.504001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.504001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.504001 (E_RNA) where: Base-Base interactions energy: -154.121 where: short stacking energy: -88.319 Base-Backbone interact. energy: -0.630 local terms energy: -141.753018 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -25.982 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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -218.327690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.327690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.327690 (E_RNA) where: Base-Base interactions energy: -88.689 where: short stacking energy: -51.154 Base-Backbone interact. energy: 0.274 local terms energy: -129.912624 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -3.747 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -802.287115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.287115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.287115 (E_RNA) where: Base-Base interactions energy: -548.230 where: short stacking energy: -239.465 Base-Backbone interact. energy: -0.093 local terms energy: -253.964084 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -70.970 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: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -785.772396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.772396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.772396 (E_RNA) where: Base-Base interactions energy: -530.796 where: short stacking energy: -240.563 Base-Backbone interact. energy: -2.517 local terms energy: -252.459459 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -65.626 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -728.703642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.703642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.703642 (E_RNA) where: Base-Base interactions energy: -491.098 where: short stacking energy: -214.967 Base-Backbone interact. energy: -0.662 local terms energy: -236.943911 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -57.182 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: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -691.960845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.960845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.960845 (E_RNA) where: Base-Base interactions energy: -463.988 where: short stacking energy: -188.526 Base-Backbone interact. energy: -1.933 local terms energy: -226.039431 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -58.755 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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -603.826962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.826962 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -183.471 Base-Backbone interact. energy: -1.936 local terms energy: -208.048939 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -52.557 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -625.120452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.120452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.120452 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -189.189 Base-Backbone interact. energy: 0.846 local terms energy: -203.898083 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -22.749 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: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -461.390762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.390762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.390762 (E_RNA) where: Base-Base interactions energy: -290.007 where: short stacking energy: -147.447 Base-Backbone interact. energy: 0.694 local terms energy: -172.077536 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -29.381 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -308.630677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.630677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.630677 (E_RNA) where: Base-Base interactions energy: -158.577 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.720 local terms energy: -149.333905 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -1.338 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -276.800611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.800611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.800611 (E_RNA) where: Base-Base interactions energy: -147.428 where: short stacking energy: -85.319 Base-Backbone interact. energy: 2.189 local terms energy: -131.561712 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -14.317 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -260.027105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.027105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.027105 (E_RNA) where: Base-Base interactions energy: -138.648 where: short stacking energy: -68.919 Base-Backbone interact. energy: 0.694 local terms energy: -122.073473 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -1.812 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -802.791626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.791626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.791626 (E_RNA) where: Base-Base interactions energy: -555.151 where: short stacking energy: -225.479 Base-Backbone interact. energy: -0.136 local terms energy: -247.505068 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -69.285 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -787.897051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.897051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.897051 (E_RNA) where: Base-Base interactions energy: -547.794 where: short stacking energy: -224.465 Base-Backbone interact. energy: -0.318 local terms energy: -239.784468 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -67.114 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -739.813516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.813516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.813516 (E_RNA) where: Base-Base interactions energy: -502.373 where: short stacking energy: -223.879 Base-Backbone interact. energy: -0.372 local terms energy: -237.068843 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -72.021 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -703.728242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.728242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.728242 (E_RNA) where: Base-Base interactions energy: -492.725 where: short stacking energy: -218.494 Base-Backbone interact. energy: -0.333 local terms energy: -210.670425 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -64.624 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -637.557179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.557179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.557179 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -173.985 Base-Backbone interact. energy: 0.380 local terms energy: -202.316685 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -49.525 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -568.054658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054658 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -158.625 Base-Backbone interact. energy: -2.001 local terms energy: -198.321621 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -42.294 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -428.025939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.025939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.025939 (E_RNA) where: Base-Base interactions energy: -237.747 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.807 local terms energy: -189.472701 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -35.511 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -294.801092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.801092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.801092 (E_RNA) where: Base-Base interactions energy: -155.627 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.846 local terms energy: -138.328653 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: 2.758 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -305.701532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.701532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.701532 (E_RNA) where: Base-Base interactions energy: -159.683 where: short stacking energy: -81.032 Base-Backbone interact. energy: -0.223 local terms energy: -145.795847 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -14.094 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -233.828803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.828803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.828803 (E_RNA) where: Base-Base interactions energy: -107.497 where: short stacking energy: -76.979 Base-Backbone interact. energy: 1.028 local terms energy: -127.360288 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: 4.694 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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -808.379225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.379225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.379225 (E_RNA) where: Base-Base interactions energy: -557.057 where: short stacking energy: -244.506 Base-Backbone interact. energy: -0.446 local terms energy: -250.876299 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -69.958 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -774.515443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.515443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.515443 (E_RNA) where: Base-Base interactions energy: -524.453 where: short stacking energy: -237.508 Base-Backbone interact. energy: -1.989 local terms energy: -248.072570 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -74.210 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -740.046539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.046539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.046539 (E_RNA) where: Base-Base interactions energy: -507.396 where: short stacking energy: -222.885 Base-Backbone interact. energy: -0.604 local terms energy: -232.046247 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -69.797 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -647.770317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.770317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.770317 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -200.924 Base-Backbone interact. energy: -0.605 local terms energy: -217.009084 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -52.978 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: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -674.986501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.986501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.986501 (E_RNA) where: Base-Base interactions energy: -460.421 where: short stacking energy: -183.621 Base-Backbone interact. energy: -1.238 local terms energy: -213.327819 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -58.044 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -508.086170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086170 (E_RNA) where: Base-Base interactions energy: -319.257 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.344 local terms energy: -188.484393 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -35.654 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -373.775121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.775121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.775121 (E_RNA) where: Base-Base interactions energy: -217.881 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.496 local terms energy: -155.398646 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -14.707 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -362.883623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.883623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.883623 (E_RNA) where: Base-Base interactions energy: -218.002 where: short stacking energy: -109.906 Base-Backbone interact. energy: -1.201 local terms energy: -143.679986 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -17.822 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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -302.985459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.985459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.985459 (E_RNA) where: Base-Base interactions energy: -152.440 where: short stacking energy: -87.638 Base-Backbone interact. energy: -0.890 local terms energy: -149.655827 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -18.354 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -244.169032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.169032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.169032 (E_RNA) where: Base-Base interactions energy: -132.909 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.587 local terms energy: -110.673220 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -23.786 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: 428 Temperature: 0.900000 Total energy: -793.868673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.868673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.868673 (E_RNA) where: Base-Base interactions energy: -551.239 where: short stacking energy: -245.028 Base-Backbone interact. energy: -1.322 local terms energy: -241.307994 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -76.956 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: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -795.090983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.090983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.090983 (E_RNA) where: Base-Base interactions energy: -541.249 where: short stacking energy: -226.444 Base-Backbone interact. energy: -0.264 local terms energy: -253.578115 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -68.267 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -733.842643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.842643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.842643 (E_RNA) where: Base-Base interactions energy: -499.009 where: short stacking energy: -228.335 Base-Backbone interact. energy: 2.563 local terms energy: -237.397131 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -67.155 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -658.399017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.399017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.399017 (E_RNA) where: Base-Base interactions energy: -445.968 where: short stacking energy: -206.233 Base-Backbone interact. energy: -1.076 local terms energy: -211.354571 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -54.653 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -675.715063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.715063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.715063 (E_RNA) where: Base-Base interactions energy: -477.550 where: short stacking energy: -197.435 Base-Backbone interact. energy: -0.931 local terms energy: -197.234741 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -52.083 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -522.412705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.412705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.412705 (E_RNA) where: Base-Base interactions energy: -341.469 where: short stacking energy: -159.736 Base-Backbone interact. energy: -3.037 local terms energy: -177.906837 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -27.384 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -385.983732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.983732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.983732 (E_RNA) where: Base-Base interactions energy: -232.420 where: short stacking energy: -115.322 Base-Backbone interact. energy: 1.353 local terms energy: -154.917190 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -14.877 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -379.657625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.657625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.657625 (E_RNA) where: Base-Base interactions energy: -219.344 where: short stacking energy: -108.292 Base-Backbone interact. energy: -1.844 local terms energy: -158.469209 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -16.329 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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -270.967764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.967764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.967764 (E_RNA) where: Base-Base interactions energy: -130.891 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.199 local terms energy: -139.878165 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -0.208 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -207.208231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.208231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.208231 (E_RNA) where: Base-Base interactions energy: -81.616 where: short stacking energy: -62.641 Base-Backbone interact. energy: -1.745 local terms energy: -123.847404 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: 6.921 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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -786.407558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.407558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.407558 (E_RNA) where: Base-Base interactions energy: -547.427 where: short stacking energy: -232.107 Base-Backbone interact. energy: -0.676 local terms energy: -238.304414 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -70.605 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: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -783.403294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.403294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.403294 (E_RNA) where: Base-Base interactions energy: -544.849 where: short stacking energy: -232.451 Base-Backbone interact. energy: -0.825 local terms energy: -237.728829 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -66.281 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -728.618922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.618922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.618922 (E_RNA) where: Base-Base interactions energy: -500.169 where: short stacking energy: -210.606 Base-Backbone interact. energy: -0.607 local terms energy: -227.842956 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -63.218 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -700.136647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.136647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.136647 (E_RNA) where: Base-Base interactions energy: -472.432 where: short stacking energy: -215.088 Base-Backbone interact. energy: -1.191 local terms energy: -226.513651 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -62.411 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: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -632.525778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.525778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.525778 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -196.370 Base-Backbone interact. energy: -0.107 local terms energy: -211.856537 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -55.603 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -545.899251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899251 (E_RNA) where: Base-Base interactions energy: -361.575 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.486 local terms energy: -183.838296 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -33.764 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -375.095758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.095758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.095758 (E_RNA) where: Base-Base interactions energy: -208.329 where: short stacking energy: -125.901 Base-Backbone interact. energy: -1.786 local terms energy: -164.980675 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -25.625 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: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -304.375679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.375679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.375679 (E_RNA) where: Base-Base interactions energy: -157.141 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.356 local terms energy: -146.878873 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -7.731 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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -316.218585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.218585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.218585 (E_RNA) where: Base-Base interactions energy: -183.995 where: short stacking energy: -92.657 Base-Backbone interact. energy: 0.231 local terms energy: -132.454814 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -17.583 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -219.443696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.443696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.443696 (E_RNA) where: Base-Base interactions energy: -72.844 where: short stacking energy: -65.553 Base-Backbone interact. energy: -0.533 local terms energy: -146.067372 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: 4.001 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -796.991562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.991562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.991562 (E_RNA) where: Base-Base interactions energy: -550.398 where: short stacking energy: -232.884 Base-Backbone interact. energy: -1.600 local terms energy: -244.993390 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -33.631 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -777.490122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.490122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.490122 (E_RNA) where: Base-Base interactions energy: -536.574 where: short stacking energy: -222.339 Base-Backbone interact. energy: -0.671 local terms energy: -240.245053 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -66.122 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -735.589251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.589251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.589251 (E_RNA) where: Base-Base interactions energy: -500.953 where: short stacking energy: -224.911 Base-Backbone interact. energy: -1.823 local terms energy: -232.813582 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -66.434 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -724.451286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.451286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.451286 (E_RNA) where: Base-Base interactions energy: -498.219 where: short stacking energy: -209.503 Base-Backbone interact. energy: 0.910 local terms energy: -227.142513 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -59.373 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: 430 Temperature: 1.100000 Total energy: -562.914325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914325 (E_RNA) where: Base-Base interactions energy: -366.758 where: short stacking energy: -166.522 Base-Backbone interact. energy: 2.648 local terms energy: -198.803558 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -38.332 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -589.413935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.413935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.413935 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -185.082 Base-Backbone interact. energy: -0.436 local terms energy: -191.982350 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -41.324 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -355.915271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.915271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.915271 (E_RNA) where: Base-Base interactions energy: -212.261 where: short stacking energy: -106.426 Base-Backbone interact. energy: 2.769 local terms energy: -146.423368 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -5.730 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -283.066198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.066198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.066198 (E_RNA) where: Base-Base interactions energy: -149.250 where: short stacking energy: -104.635 Base-Backbone interact. energy: 2.311 local terms energy: -136.126963 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -4.868 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -304.391391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.391391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.391391 (E_RNA) where: Base-Base interactions energy: -172.735 where: short stacking energy: -97.595 Base-Backbone interact. energy: -2.166 local terms energy: -129.491233 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -18.929 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -215.410167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.410167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.410167 (E_RNA) where: Base-Base interactions energy: -83.990 where: short stacking energy: -72.176 Base-Backbone interact. energy: 3.447 local terms energy: -134.866714 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: 1.070 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -790.406739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.406739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.406739 (E_RNA) where: Base-Base interactions energy: -540.732 where: short stacking energy: -224.423 Base-Backbone interact. energy: -0.370 local terms energy: -249.304967 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -67.724 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -777.814295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.814295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.814295 (E_RNA) where: Base-Base interactions energy: -541.016 where: short stacking energy: -246.085 Base-Backbone interact. energy: -0.788 local terms energy: -236.010643 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -70.294 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -728.499410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.499410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.499410 (E_RNA) where: Base-Base interactions energy: -485.350 where: short stacking energy: -219.982 Base-Backbone interact. energy: -0.261 local terms energy: -242.888954 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -67.816 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -712.716114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.716114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.716114 (E_RNA) where: Base-Base interactions energy: -498.910 where: short stacking energy: -204.901 Base-Backbone interact. energy: -0.878 local terms energy: -212.927720 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -62.617 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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -576.274902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274902 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.700 local terms energy: -206.997397 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -42.914 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: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -598.104599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104599 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -178.012 Base-Backbone interact. energy: 2.390 local terms energy: -218.616874 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -53.211 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -355.362351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.362351 (E_RNA) where: Base-Base interactions energy: -219.779 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.054 local terms energy: -135.529844 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -13.554 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -319.874200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.874200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.874200 (E_RNA) where: Base-Base interactions energy: -168.230 where: short stacking energy: -98.234 Base-Backbone interact. energy: -0.194 local terms energy: -151.450281 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -10.966 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -240.948142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.948142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.948142 (E_RNA) where: Base-Base interactions energy: -120.033 where: short stacking energy: -73.615 Base-Backbone interact. energy: 1.346 local terms energy: -122.261448 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -3.766 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -212.449176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.449176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.449176 (E_RNA) where: Base-Base interactions energy: -76.578 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.363 local terms energy: -135.508269 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -1.507 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -799.371951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.371951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.371951 (E_RNA) where: Base-Base interactions energy: -547.558 where: short stacking energy: -219.540 Base-Backbone interact. energy: -0.553 local terms energy: -251.261085 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -68.940 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: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -770.399650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.399650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.399650 (E_RNA) where: Base-Base interactions energy: -523.557 where: short stacking energy: -227.476 Base-Backbone interact. energy: -1.717 local terms energy: -245.124895 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -62.820 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -723.894354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.894354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.894354 (E_RNA) where: Base-Base interactions energy: -489.623 where: short stacking energy: -206.756 Base-Backbone interact. energy: -1.098 local terms energy: -233.172969 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -64.507 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -729.505927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.505927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.505927 (E_RNA) where: Base-Base interactions energy: -485.997 where: short stacking energy: -211.019 Base-Backbone interact. energy: -2.146 local terms energy: -241.363045 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -63.696 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -638.445151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.445151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.445151 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -200.732 Base-Backbone interact. energy: 1.387 local terms energy: -214.053969 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -58.300 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -555.008769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008769 (E_RNA) where: Base-Base interactions energy: -351.706 where: short stacking energy: -170.894 Base-Backbone interact. energy: -1.753 local terms energy: -201.549780 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -40.546 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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -342.938170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.938170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.938170 (E_RNA) where: Base-Base interactions energy: -180.071 where: short stacking energy: -108.611 Base-Backbone interact. energy: -2.088 local terms energy: -160.778640 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -22.089 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -326.886880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.886880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.886880 (E_RNA) where: Base-Base interactions energy: -177.332 where: short stacking energy: -96.342 Base-Backbone interact. energy: 1.165 local terms energy: -150.719491 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -12.014 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -252.256418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.256418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.256418 (E_RNA) where: Base-Base interactions energy: -115.985 where: short stacking energy: -72.549 Base-Backbone interact. energy: 4.566 local terms energy: -140.837375 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -7.508 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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -202.069485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.069485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.069485 (E_RNA) where: Base-Base interactions energy: -77.127 where: short stacking energy: -49.408 Base-Backbone interact. energy: -1.945 local terms energy: -122.997953 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: 3.540 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -790.577233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.577233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.577233 (E_RNA) where: Base-Base interactions energy: -540.116 where: short stacking energy: -229.038 Base-Backbone interact. energy: -2.014 local terms energy: -248.446697 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -66.559 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -787.433650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.433650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.433650 (E_RNA) where: Base-Base interactions energy: -543.869 where: short stacking energy: -230.453 Base-Backbone interact. energy: -0.291 local terms energy: -243.273402 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -62.752 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -724.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.883496 (E_RNA) where: Base-Base interactions energy: -503.371 where: short stacking energy: -220.769 Base-Backbone interact. energy: -1.380 local terms energy: -220.132270 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -68.563 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -720.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.259641 (E_RNA) where: Base-Base interactions energy: -489.570 where: short stacking energy: -197.476 Base-Backbone interact. energy: -0.597 local terms energy: -230.092613 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -60.221 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -660.070693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.070693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.070693 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -178.348 Base-Backbone interact. energy: -2.027 local terms energy: -216.308091 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -52.835 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: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -564.357872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357872 (E_RNA) where: Base-Base interactions energy: -382.860 where: short stacking energy: -162.592 Base-Backbone interact. energy: 3.045 local terms energy: -184.542964 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -43.658 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: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -325.442062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.442062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.442062 (E_RNA) where: Base-Base interactions energy: -177.405 where: short stacking energy: -121.993 Base-Backbone interact. energy: 2.841 local terms energy: -150.878959 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -14.255 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -325.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.043432 (E_RNA) where: Base-Base interactions energy: -181.537 where: short stacking energy: -97.483 Base-Backbone interact. energy: 0.860 local terms energy: -144.367358 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -9.170 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -274.024065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.024065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.024065 (E_RNA) where: Base-Base interactions energy: -121.598 where: short stacking energy: -82.908 Base-Backbone interact. energy: -0.523 local terms energy: -151.903700 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -13.716 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: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -212.615411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.615411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.615411 (E_RNA) where: Base-Base interactions energy: -96.963 where: short stacking energy: -71.404 Base-Backbone interact. energy: -1.461 local terms energy: -114.191215 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -2.986 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -800.380869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.380869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.380869 (E_RNA) where: Base-Base interactions energy: -545.524 where: short stacking energy: -229.871 Base-Backbone interact. energy: -2.393 local terms energy: -252.463431 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -764.954156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.954156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.954156 (E_RNA) where: Base-Base interactions energy: -512.676 where: short stacking energy: -219.844 Base-Backbone interact. energy: -0.812 local terms energy: -251.466611 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -67.506 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: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -737.496473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.496473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.496473 (E_RNA) where: Base-Base interactions energy: -494.515 where: short stacking energy: -229.625 Base-Backbone interact. energy: -0.766 local terms energy: -242.214876 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -69.420 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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -701.056018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.056018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.056018 (E_RNA) where: Base-Base interactions energy: -501.641 where: short stacking energy: -214.680 Base-Backbone interact. energy: -0.848 local terms energy: -198.566178 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -22.502 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: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -663.827985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.827985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.827985 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -189.198 Base-Backbone interact. energy: -1.456 local terms energy: -221.102398 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -60.801 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -526.659288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.659288 (E_RNA) where: Base-Base interactions energy: -342.255 where: short stacking energy: -141.710 Base-Backbone interact. energy: -2.304 local terms energy: -182.100613 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -35.730 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -410.270747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.270747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.270747 (E_RNA) where: Base-Base interactions energy: -242.616 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.631 local terms energy: -167.024584 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -23.745 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -293.116861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.116861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.116861 (E_RNA) where: Base-Base interactions energy: -132.540 where: short stacking energy: -85.756 Base-Backbone interact. energy: 0.006 local terms energy: -160.583212 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -7.332 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: 434 Temperature: 1.300000 Total energy: -237.325841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.325841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.325841 (E_RNA) where: Base-Base interactions energy: -113.539 where: short stacking energy: -81.617 Base-Backbone interact. energy: 1.394 local terms energy: -125.181538 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: 2.305 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -222.976356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.976356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.976356 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -65.313 Base-Backbone interact. energy: 2.739 local terms energy: -128.061754 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: 10.314 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -793.341691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.341691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.341691 (E_RNA) where: Base-Base interactions energy: -538.991 where: short stacking energy: -231.342 Base-Backbone interact. energy: -1.802 local terms energy: -252.549616 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -73.210 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -773.466508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.466508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.466508 (E_RNA) where: Base-Base interactions energy: -526.691 where: short stacking energy: -228.722 Base-Backbone interact. energy: -1.997 local terms energy: -244.778839 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -71.336 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -728.683411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.683411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.683411 (E_RNA) where: Base-Base interactions energy: -485.635 where: short stacking energy: -220.088 Base-Backbone interact. energy: -0.295 local terms energy: -242.753988 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -65.560 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -685.010066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.010066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.010066 (E_RNA) where: Base-Base interactions energy: -453.473 where: short stacking energy: -200.075 Base-Backbone interact. energy: -1.353 local terms energy: -230.183711 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -58.375 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -671.960312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.960312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.960312 (E_RNA) where: Base-Base interactions energy: -455.080 where: short stacking energy: -193.005 Base-Backbone interact. energy: -1.129 local terms energy: -215.751394 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -59.710 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: 435 Temperature: 1.150000 Total energy: -560.274273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.274273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274273 (E_RNA) where: Base-Base interactions energy: -363.346 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.847 local terms energy: -196.081495 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -33.709 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -386.312191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.312191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312191 (E_RNA) where: Base-Base interactions energy: -214.577 where: short stacking energy: -115.889 Base-Backbone interact. energy: 0.136 local terms energy: -171.870937 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -24.008 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -321.935106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.935106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.935106 (E_RNA) where: Base-Base interactions energy: -174.888 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.702 local terms energy: -146.345281 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -13.535 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: 435 Temperature: 1.300000 Total energy: -220.565822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.565822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.565822 (E_RNA) where: Base-Base interactions energy: -77.956 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.549 local terms energy: -142.061442 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: 2.459 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: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -207.731957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.731957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.731957 (E_RNA) where: Base-Base interactions energy: -78.141 where: short stacking energy: -72.599 Base-Backbone interact. energy: 1.607 local terms energy: -131.197792 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: 6.588 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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -786.579982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.579982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.579982 (E_RNA) where: Base-Base interactions energy: -533.681 where: short stacking energy: -235.893 Base-Backbone interact. energy: -2.101 local terms energy: -250.797302 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -71.880 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: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -782.708366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.708366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.708366 (E_RNA) where: Base-Base interactions energy: -545.269 where: short stacking energy: -227.305 Base-Backbone interact. energy: -0.762 local terms energy: -236.677033 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -66.053 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -733.196983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.196983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.196983 (E_RNA) where: Base-Base interactions energy: -497.300 where: short stacking energy: -226.164 Base-Backbone interact. energy: -0.270 local terms energy: -235.626684 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -68.055 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -711.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.883806 (E_RNA) where: Base-Base interactions energy: -490.957 where: short stacking energy: -212.631 Base-Backbone interact. energy: -0.057 local terms energy: -220.869961 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -65.088 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: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -670.622489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.622489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.622489 (E_RNA) where: Base-Base interactions energy: -457.675 where: short stacking energy: -203.451 Base-Backbone interact. energy: -1.849 local terms energy: -211.097977 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -61.380 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -553.642428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.642428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642428 (E_RNA) where: Base-Base interactions energy: -362.260 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.249 local terms energy: -191.132739 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -42.233 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -398.005309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.005309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.005309 (E_RNA) where: Base-Base interactions energy: -244.694 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.225 local terms energy: -153.085667 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -19.431 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -339.405983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.405983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.405983 (E_RNA) where: Base-Base interactions energy: -169.290 where: short stacking energy: -112.860 Base-Backbone interact. energy: -1.992 local terms energy: -168.124706 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -16.238 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -230.032642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.032642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.032642 (E_RNA) where: Base-Base interactions energy: -113.722 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.788 local terms energy: -115.522510 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: 8.878 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -207.576566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.576566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.576566 (E_RNA) where: Base-Base interactions energy: -66.048 where: short stacking energy: -63.834 Base-Backbone interact. energy: 0.548 local terms energy: -142.076774 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: 0.444 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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -792.404454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.404454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.404454 (E_RNA) where: Base-Base interactions energy: -542.791 where: short stacking energy: -224.074 Base-Backbone interact. energy: -1.728 local terms energy: -247.885278 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -69.439 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -742.711680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.711680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.711680 (E_RNA) where: Base-Base interactions energy: -505.025 where: short stacking energy: -217.401 Base-Backbone interact. energy: -0.710 local terms energy: -236.976736 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -65.774 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: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -756.690872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.690872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.690872 (E_RNA) where: Base-Base interactions energy: -509.847 where: short stacking energy: -216.908 Base-Backbone interact. energy: -1.684 local terms energy: -245.160073 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -65.976 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: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -708.875252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.875252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.875252 (E_RNA) where: Base-Base interactions energy: -478.630 where: short stacking energy: -205.949 Base-Backbone interact. energy: -1.458 local terms energy: -228.787446 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -63.915 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -679.000531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.000531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.000531 (E_RNA) where: Base-Base interactions energy: -459.644 where: short stacking energy: -199.824 Base-Backbone interact. energy: 1.014 local terms energy: -220.370117 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -60.014 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -566.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886437 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.857 local terms energy: -200.572666 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -45.257 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: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -414.286586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.286586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.286586 (E_RNA) where: Base-Base interactions energy: -229.086 where: short stacking energy: -126.618 Base-Backbone interact. energy: 0.071 local terms energy: -185.271703 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -29.628 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: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -340.272637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.272637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.272637 (E_RNA) where: Base-Base interactions energy: -181.157 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.603 local terms energy: -158.512657 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -13.261 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -228.444743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.444743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.444743 (E_RNA) where: Base-Base interactions energy: -86.248 where: short stacking energy: -81.153 Base-Backbone interact. energy: -1.151 local terms energy: -141.046237 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -3.758 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -206.818487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.818487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.818487 (E_RNA) where: Base-Base interactions energy: -79.186 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.097 local terms energy: -127.535438 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: 1.150 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -799.271990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.271990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.271990 (E_RNA) where: Base-Base interactions energy: -554.585 where: short stacking energy: -236.683 Base-Backbone interact. energy: -0.931 local terms energy: -243.755578 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -70.570 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: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -737.473795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.473795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.473795 (E_RNA) where: Base-Base interactions energy: -493.809 where: short stacking energy: -206.893 Base-Backbone interact. energy: -2.413 local terms energy: -241.251595 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -64.724 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: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -751.862883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.862883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.862883 (E_RNA) where: Base-Base interactions energy: -511.260 where: short stacking energy: -222.620 Base-Backbone interact. energy: -1.096 local terms energy: -239.506539 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -68.377 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -688.874157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.874157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.874157 (E_RNA) where: Base-Base interactions energy: -462.924 where: short stacking energy: -200.875 Base-Backbone interact. energy: -2.738 local terms energy: -223.211763 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -58.841 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -615.289530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.289530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.289530 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -195.965 Base-Backbone interact. energy: -2.548 local terms energy: -210.758789 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -49.570 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: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -670.469936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.469936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.469936 (E_RNA) where: Base-Base interactions energy: -451.116 where: short stacking energy: -203.859 Base-Backbone interact. energy: -0.817 local terms energy: -218.537708 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -69.132 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: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -408.331299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.331299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.331299 (E_RNA) where: Base-Base interactions energy: -242.461 where: short stacking energy: -136.382 Base-Backbone interact. energy: -1.238 local terms energy: -164.632168 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -31.398 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -341.061446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.061446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.061446 (E_RNA) where: Base-Base interactions energy: -191.459 where: short stacking energy: -115.812 Base-Backbone interact. energy: -1.394 local terms energy: -148.208630 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -25.521 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: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -215.930018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.930018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.930018 (E_RNA) where: Base-Base interactions energy: -93.193 where: short stacking energy: -57.050 Base-Backbone interact. energy: 2.416 local terms energy: -125.153133 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: 6.163 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: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -222.747803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.747803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.747803 (E_RNA) where: Base-Base interactions energy: -92.610 where: short stacking energy: -53.184 Base-Backbone interact. energy: 1.565 local terms energy: -131.702946 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: 0.396 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -795.026230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.026230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.026230 (E_RNA) where: Base-Base interactions energy: -545.354 where: short stacking energy: -236.951 Base-Backbone interact. energy: -0.190 local terms energy: -249.482870 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -71.094 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: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -748.672320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.672320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.672320 (E_RNA) where: Base-Base interactions energy: -490.752 where: short stacking energy: -231.255 Base-Backbone interact. energy: -0.586 local terms energy: -257.334460 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -72.867 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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -762.364188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.364188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.364188 (E_RNA) where: Base-Base interactions energy: -539.548 where: short stacking energy: -223.803 Base-Backbone interact. energy: -1.909 local terms energy: -220.907016 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -68.902 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: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -684.699860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.699860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.699860 (E_RNA) where: Base-Base interactions energy: -461.035 where: short stacking energy: -199.040 Base-Backbone interact. energy: -0.374 local terms energy: -223.290533 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -34.065 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -579.463163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.463163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463163 (E_RNA) where: Base-Base interactions energy: -374.415 where: short stacking energy: -179.078 Base-Backbone interact. energy: -0.520 local terms energy: -204.528828 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.779 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -647.293075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.293075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.293075 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -188.775 Base-Backbone interact. energy: -1.448 local terms energy: -211.501830 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -52.073 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -462.141323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.141323 (E_RNA) where: Base-Base interactions energy: -288.240 where: short stacking energy: -133.283 Base-Backbone interact. energy: -1.242 local terms energy: -172.658992 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -31.695 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: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -336.843662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.843662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.843662 (E_RNA) where: Base-Base interactions energy: -167.290 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.379 local terms energy: -169.174298 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -9.739 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -219.230334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.230334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.230334 (E_RNA) where: Base-Base interactions energy: -81.053 where: short stacking energy: -73.553 Base-Backbone interact. energy: 0.226 local terms energy: -138.403001 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -2.646 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: 439 Temperature: 1.350000 Total energy: -225.880137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.880137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.880137 (E_RNA) where: Base-Base interactions energy: -84.278 where: short stacking energy: -80.888 Base-Backbone interact. energy: -0.259 local terms energy: -141.343007 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_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: 440 Temperature: 0.900000 Total energy: -785.601500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.601500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.601500 (E_RNA) where: Base-Base interactions energy: -545.733 where: short stacking energy: -235.697 Base-Backbone interact. energy: 1.309 local terms energy: -241.177014 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -70.560 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -749.395540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.395540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.395540 (E_RNA) where: Base-Base interactions energy: -493.482 where: short stacking energy: -224.722 Base-Backbone interact. energy: -0.620 local terms energy: -255.292829 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -70.623 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: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -760.457402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.457402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.457402 (E_RNA) where: Base-Base interactions energy: -525.984 where: short stacking energy: -219.125 Base-Backbone interact. energy: -0.566 local terms energy: -233.907101 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -70.324 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: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -674.451906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.451906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.451906 (E_RNA) where: Base-Base interactions energy: -459.633 where: short stacking energy: -199.067 Base-Backbone interact. energy: -1.940 local terms energy: -212.878998 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -51.866 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -662.614399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.614399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.614399 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -198.485 Base-Backbone interact. energy: -2.321 local terms energy: -210.440340 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -61.535 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -579.869515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.869515 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -172.534 Base-Backbone interact. energy: -1.276 local terms energy: -213.351820 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -55.037 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -370.766488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.766488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.766488 (E_RNA) where: Base-Base interactions energy: -213.252 where: short stacking energy: -119.797 Base-Backbone interact. energy: 1.298 local terms energy: -158.812552 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -21.168 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -347.718035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.718035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.718035 (E_RNA) where: Base-Base interactions energy: -181.629 where: short stacking energy: -107.370 Base-Backbone interact. energy: -3.693 local terms energy: -162.396671 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -21.907 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -223.530857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530857 (E_RNA) where: Base-Base interactions energy: -72.310 where: short stacking energy: -55.861 Base-Backbone interact. energy: -0.331 local terms energy: -150.890199 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.282 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -199.419161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.419161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.419161 (E_RNA) where: Base-Base interactions energy: -70.042 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.733 local terms energy: -128.644834 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -0.718 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -810.466983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.466983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.466983 (E_RNA) where: Base-Base interactions energy: -561.839 where: short stacking energy: -246.089 Base-Backbone interact. energy: -0.563 local terms energy: -248.064344 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -75.120 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: 441 Temperature: 0.950000 Total energy: -783.923379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.923379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.923379 (E_RNA) where: Base-Base interactions energy: -531.071 where: short stacking energy: -229.596 Base-Backbone interact. energy: -1.522 local terms energy: -251.330381 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -66.813 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -738.771982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.771982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.771982 (E_RNA) where: Base-Base interactions energy: -488.125 where: short stacking energy: -223.449 Base-Backbone interact. energy: -0.646 local terms energy: -250.001383 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -68.401 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -697.317261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.317261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.317261 (E_RNA) where: Base-Base interactions energy: -459.684 where: short stacking energy: -220.396 Base-Backbone interact. energy: -1.579 local terms energy: -236.054719 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -63.103 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -671.222826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.222826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.222826 (E_RNA) where: Base-Base interactions energy: -460.432 where: short stacking energy: -193.909 Base-Backbone interact. energy: -1.805 local terms energy: -208.986147 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -65.189 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -543.296797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.296797 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.868 local terms energy: -191.369667 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.959 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: 441 Temperature: 1.200000 Total energy: -452.886990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.886990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.886990 (E_RNA) where: Base-Base interactions energy: -269.973 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.683 local terms energy: -182.231004 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -25.791 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: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -323.967005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.967005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.967005 (E_RNA) where: Base-Base interactions energy: -194.196 where: short stacking energy: -97.367 Base-Backbone interact. energy: 2.625 local terms energy: -132.396278 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -11.473 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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -215.543598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.543598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.543598 (E_RNA) where: Base-Base interactions energy: -73.066 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.328 local terms energy: -142.149344 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -2.070 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: 441 Temperature: 1.350000 Total energy: -215.468540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.468540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.468540 (E_RNA) where: Base-Base interactions energy: -83.533 where: short stacking energy: -62.929 Base-Backbone interact. energy: 0.284 local terms energy: -132.219557 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: 0.743 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -806.882620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.882620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.882620 (E_RNA) where: Base-Base interactions energy: -557.066 where: short stacking energy: -253.971 Base-Backbone interact. energy: -1.316 local terms energy: -248.499902 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -72.671 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -783.902472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.902472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.902472 (E_RNA) where: Base-Base interactions energy: -540.872 where: short stacking energy: -239.897 Base-Backbone interact. energy: -2.748 local terms energy: -240.282167 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -67.625 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -745.270587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.270587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.270587 (E_RNA) where: Base-Base interactions energy: -504.437 where: short stacking energy: -240.349 Base-Backbone interact. energy: -0.373 local terms energy: -240.460575 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -70.621 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -665.816694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.816694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.816694 (E_RNA) where: Base-Base interactions energy: -453.554 where: short stacking energy: -202.759 Base-Backbone interact. energy: -0.426 local terms energy: -211.836793 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -57.583 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -681.744607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.744607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.744607 (E_RNA) where: Base-Base interactions energy: -461.019 where: short stacking energy: -200.515 Base-Backbone interact. energy: -0.401 local terms energy: -220.324078 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -61.297 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -561.426953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426953 (E_RNA) where: Base-Base interactions energy: -350.617 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.184 local terms energy: -210.625544 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -40.429 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -467.431410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.431410 (E_RNA) where: Base-Base interactions energy: -303.002 where: short stacking energy: -126.114 Base-Backbone interact. energy: -2.110 local terms energy: -162.319401 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -32.548 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: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -293.212829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.212829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.212829 (E_RNA) where: Base-Base interactions energy: -135.889 where: short stacking energy: -87.618 Base-Backbone interact. energy: 0.469 local terms energy: -157.792512 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -14.336 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -243.873566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.873566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.873566 (E_RNA) where: Base-Base interactions energy: -93.188 where: short stacking energy: -63.155 Base-Backbone interact. energy: 0.906 local terms energy: -151.591711 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -6.631 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -197.382534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382534 (E_RNA) where: Base-Base interactions energy: -70.270 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.488 local terms energy: -126.624509 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: 6.123 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: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -801.069131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.069131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.069131 (E_RNA) where: Base-Base interactions energy: -538.981 where: short stacking energy: -243.887 Base-Backbone interact. energy: -0.376 local terms energy: -261.712033 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -72.157 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -767.230917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.230917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.230917 (E_RNA) where: Base-Base interactions energy: -524.125 where: short stacking energy: -222.771 Base-Backbone interact. energy: -1.441 local terms energy: -241.664533 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -66.510 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -732.302058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.302058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.302058 (E_RNA) where: Base-Base interactions energy: -488.508 where: short stacking energy: -226.228 Base-Backbone interact. energy: -3.158 local terms energy: -240.636558 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -71.623 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: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -681.048163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.048163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.048163 (E_RNA) where: Base-Base interactions energy: -466.800 where: short stacking energy: -204.361 Base-Backbone interact. energy: -1.030 local terms energy: -213.217635 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -57.155 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -648.429363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.429363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.429363 (E_RNA) where: Base-Base interactions energy: -447.055 where: short stacking energy: -179.986 Base-Backbone interact. energy: 0.471 local terms energy: -201.845640 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -53.113 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -485.299188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299188 (E_RNA) where: Base-Base interactions energy: -305.991 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.757 local terms energy: -178.551192 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -33.910 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: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -499.742287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.742287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.742287 (E_RNA) where: Base-Base interactions energy: -321.317 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.585 local terms energy: -177.840094 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -28.233 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -261.878241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.878241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.878241 (E_RNA) where: Base-Base interactions energy: -130.491 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.510 local terms energy: -130.877849 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -8.433 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: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -310.576335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.576335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.576335 (E_RNA) where: Base-Base interactions energy: -157.172 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.318 local terms energy: -153.086374 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -14.482 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -213.593716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.593716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.593716 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -61.055 Base-Backbone interact. energy: 0.715 local terms energy: -142.738104 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -4.526 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -806.189634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.189634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.189634 (E_RNA) where: Base-Base interactions energy: -547.631 where: short stacking energy: -241.164 Base-Backbone interact. energy: -1.144 local terms energy: -257.415139 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -73.911 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -775.897880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.897880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.897880 (E_RNA) where: Base-Base interactions energy: -530.257 where: short stacking energy: -228.937 Base-Backbone interact. energy: -0.250 local terms energy: -245.390552 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -36.927 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -733.820296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.820296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.820296 (E_RNA) where: Base-Base interactions energy: -488.412 where: short stacking energy: -225.476 Base-Backbone interact. energy: -2.085 local terms energy: -243.323573 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -67.014 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -689.196495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.196495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.196495 (E_RNA) where: Base-Base interactions energy: -465.187 where: short stacking energy: -186.239 Base-Backbone interact. energy: -2.758 local terms energy: -221.251472 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -57.169 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -671.336869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.336869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.336869 (E_RNA) where: Base-Base interactions energy: -477.258 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.907 local terms energy: -193.171234 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -58.014 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -538.933811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.933811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.933811 (E_RNA) where: Base-Base interactions energy: -350.504 where: short stacking energy: -143.338 Base-Backbone interact. energy: -1.196 local terms energy: -187.233115 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -32.004 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: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -492.923481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.923481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.923481 (E_RNA) where: Base-Base interactions energy: -296.632 where: short stacking energy: -130.579 Base-Backbone interact. energy: -1.001 local terms energy: -195.290252 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -30.444 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -238.777757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777757 (E_RNA) where: Base-Base interactions energy: -101.925 where: short stacking energy: -59.830 Base-Backbone interact. energy: 2.498 local terms energy: -139.351085 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: 5.657 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -207.891336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.891336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.891336 (E_RNA) where: Base-Base interactions energy: -86.144 where: short stacking energy: -64.716 Base-Backbone interact. energy: -0.646 local terms energy: -121.101718 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: 1.407 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -278.966211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.966211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.966211 (E_RNA) where: Base-Base interactions energy: -123.650 where: short stacking energy: -81.105 Base-Backbone interact. energy: -0.469 local terms energy: -154.848013 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -9.658 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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -820.628688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.628688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.628688 (E_RNA) where: Base-Base interactions energy: -552.183 where: short stacking energy: -251.630 Base-Backbone interact. energy: -1.717 local terms energy: -266.728512 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -79.267 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -766.318270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.318270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.318270 (E_RNA) where: Base-Base interactions energy: -535.909 where: short stacking energy: -231.424 Base-Backbone interact. energy: -2.184 local terms energy: -228.225595 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -65.160 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: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -719.009020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.009020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.009020 (E_RNA) where: Base-Base interactions energy: -486.905 where: short stacking energy: -202.016 Base-Backbone interact. energy: -0.182 local terms energy: -231.922599 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -61.739 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: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -693.836192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.836192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.836192 (E_RNA) where: Base-Base interactions energy: -476.304 where: short stacking energy: -199.580 Base-Backbone interact. energy: -0.641 local terms energy: -216.891548 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -65.355 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -679.664428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.664428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.664428 (E_RNA) where: Base-Base interactions energy: -445.988 where: short stacking energy: -191.080 Base-Backbone interact. energy: -0.850 local terms energy: -232.826936 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -57.786 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -539.112684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.112684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.112684 (E_RNA) where: Base-Base interactions energy: -346.816 where: short stacking energy: -165.551 Base-Backbone interact. energy: -1.171 local terms energy: -191.125533 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.665 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: 445 Temperature: 1.200000 Total energy: -488.069868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.069868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.069868 (E_RNA) where: Base-Base interactions energy: -310.963 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.646 local terms energy: -176.460386 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -39.937 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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -230.050150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.050150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.050150 (E_RNA) where: Base-Base interactions energy: -89.721 where: short stacking energy: -68.940 Base-Backbone interact. energy: -0.834 local terms energy: -139.495253 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -4.784 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -242.761738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.761738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.761738 (E_RNA) where: Base-Base interactions energy: -101.855 where: short stacking energy: -63.164 Base-Backbone interact. energy: -0.364 local terms energy: -140.542679 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: 8.197 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: 445 Temperature: 1.350000 Total energy: -225.025669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.025669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.025669 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -63.441 Base-Backbone interact. energy: -0.041 local terms energy: -155.579469 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -4.300 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -798.716471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.716471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.716471 (E_RNA) where: Base-Base interactions energy: -551.843 where: short stacking energy: -256.035 Base-Backbone interact. energy: -1.440 local terms energy: -245.433808 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -74.571 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -779.684664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.684664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.684664 (E_RNA) where: Base-Base interactions energy: -530.583 where: short stacking energy: -238.104 Base-Backbone interact. energy: -3.490 local terms energy: -245.612260 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -70.803 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -721.664902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.664902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.664902 (E_RNA) where: Base-Base interactions energy: -484.649 where: short stacking energy: -215.272 Base-Backbone interact. energy: -0.211 local terms energy: -236.805138 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -40.095 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -708.284824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.284824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.284824 (E_RNA) where: Base-Base interactions energy: -481.328 where: short stacking energy: -215.331 Base-Backbone interact. energy: -1.346 local terms energy: -225.610529 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -63.120 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -657.913757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.913757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.913757 (E_RNA) where: Base-Base interactions energy: -449.379 where: short stacking energy: -180.624 Base-Backbone interact. energy: -1.312 local terms energy: -207.223509 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -53.168 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -537.827965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.827965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.827965 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -163.076 Base-Backbone interact. energy: 0.487 local terms energy: -178.528764 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -35.882 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -476.702269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.702269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702269 (E_RNA) where: Base-Base interactions energy: -292.769 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.480 local terms energy: -183.452609 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -40.303 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: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -233.148220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.148220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.148220 (E_RNA) where: Base-Base interactions energy: -87.378 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.020 local terms energy: -145.749952 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -9.256 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -242.143278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.143278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.143278 (E_RNA) where: Base-Base interactions energy: -100.404 where: short stacking energy: -74.843 Base-Backbone interact. energy: -0.672 local terms energy: -141.067766 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -6.378 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -214.275431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.275431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.275431 (E_RNA) where: Base-Base interactions energy: -86.718 where: short stacking energy: -76.627 Base-Backbone interact. energy: 1.577 local terms energy: -129.134952 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -7.475 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: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -798.475083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.475083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.475083 (E_RNA) where: Base-Base interactions energy: -548.857 where: short stacking energy: -238.916 Base-Backbone interact. energy: -0.112 local terms energy: -249.505592 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -70.233 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: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -775.398973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.398973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.398973 (E_RNA) where: Base-Base interactions energy: -538.339 where: short stacking energy: -227.241 Base-Backbone interact. energy: -2.443 local terms energy: -234.617360 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -31.186 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: 447 Temperature: 1.000000 Total energy: -723.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.950142 (E_RNA) where: Base-Base interactions energy: -479.339 where: short stacking energy: -222.429 Base-Backbone interact. energy: -0.139 local terms energy: -244.472067 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -71.167 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: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -725.208319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.208319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.208319 (E_RNA) where: Base-Base interactions energy: -494.096 where: short stacking energy: -208.952 Base-Backbone interact. energy: -0.255 local terms energy: -230.857810 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -61.827 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: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -682.685051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.685051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685051 (E_RNA) where: Base-Base interactions energy: -484.826 where: short stacking energy: -199.088 Base-Backbone interact. energy: 0.053 local terms energy: -197.912467 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -57.218 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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -543.068985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068985 (E_RNA) where: Base-Base interactions energy: -359.017 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.875 local terms energy: -183.177258 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -46.240 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -542.817643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.817643 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -152.644 Base-Backbone interact. energy: -1.805 local terms energy: -182.030313 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -39.246 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -249.267720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.267720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.267720 (E_RNA) where: Base-Base interactions energy: -103.907 where: short stacking energy: -91.800 Base-Backbone interact. energy: 0.419 local terms energy: -145.780219 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -16.658 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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -217.043992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.043992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.043992 (E_RNA) where: Base-Base interactions energy: -73.656 where: short stacking energy: -69.546 Base-Backbone interact. energy: 0.372 local terms energy: -143.759735 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -4.915 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: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -202.986183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.986183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.986183 (E_RNA) where: Base-Base interactions energy: -66.100 where: short stacking energy: -51.698 Base-Backbone interact. energy: 0.252 local terms energy: -137.138340 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -2.674 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -778.942051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.942051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.942051 (E_RNA) where: Base-Base interactions energy: -530.560 where: short stacking energy: -222.844 Base-Backbone interact. energy: -3.173 local terms energy: -245.209440 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -70.848 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: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -800.226021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.226021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.226021 (E_RNA) where: Base-Base interactions energy: -545.518 where: short stacking energy: -234.514 Base-Backbone interact. energy: -1.299 local terms energy: -253.408328 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -75.270 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -717.095354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.095354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.095354 (E_RNA) where: Base-Base interactions energy: -490.169 where: short stacking energy: -210.273 Base-Backbone interact. energy: -0.574 local terms energy: -226.352471 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -67.089 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -732.268681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.268681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.268681 (E_RNA) where: Base-Base interactions energy: -501.975 where: short stacking energy: -220.749 Base-Backbone interact. energy: -1.850 local terms energy: -228.443906 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -71.896 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -670.139621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.139621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.139621 (E_RNA) where: Base-Base interactions energy: -454.607 where: short stacking energy: -197.935 Base-Backbone interact. energy: -2.603 local terms energy: -212.929371 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -67.470 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -527.137268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137268 (E_RNA) where: Base-Base interactions energy: -332.347 where: short stacking energy: -162.274 Base-Backbone interact. energy: 1.177 local terms energy: -195.967230 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -44.971 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: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -552.353594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353594 (E_RNA) where: Base-Base interactions energy: -349.012 where: short stacking energy: -159.777 Base-Backbone interact. energy: -1.061 local terms energy: -202.280244 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -46.202 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: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -227.265439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.265439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.265439 (E_RNA) where: Base-Base interactions energy: -83.014 where: short stacking energy: -79.846 Base-Backbone interact. energy: -0.526 local terms energy: -143.725741 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -9.377 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -202.217144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.217144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.217144 (E_RNA) where: Base-Base interactions energy: -87.297 where: short stacking energy: -54.734 Base-Backbone interact. energy: 0.599 local terms energy: -115.518461 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: 5.523 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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -248.397929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.397929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.397929 (E_RNA) where: Base-Base interactions energy: -131.728 where: short stacking energy: -70.232 Base-Backbone interact. energy: -2.118 local terms energy: -114.551346 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -19.996 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: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -797.377047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.377047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.377047 (E_RNA) where: Base-Base interactions energy: -548.526 where: short stacking energy: -235.198 Base-Backbone interact. energy: -2.293 local terms energy: -246.558574 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -69.770 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -793.396598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.396598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.396598 (E_RNA) where: Base-Base interactions energy: -538.605 where: short stacking energy: -237.252 Base-Backbone interact. energy: -2.073 local terms energy: -252.718711 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -69.697 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -732.487592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.487592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.487592 (E_RNA) where: Base-Base interactions energy: -500.446 where: short stacking energy: -215.507 Base-Backbone interact. energy: -0.924 local terms energy: -231.118022 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -70.338 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: 449 Temperature: 1.050000 Total energy: -716.450079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.450079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.450079 (E_RNA) where: Base-Base interactions energy: -478.528 where: short stacking energy: -206.354 Base-Backbone interact. energy: -0.464 local terms energy: -237.458273 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -68.548 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: 449 Temperature: 1.100000 Total energy: -682.253310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.253310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.253310 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -181.000 Base-Backbone interact. energy: -1.692 local terms energy: -212.397752 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -23.947 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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -529.125411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.125411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.125411 (E_RNA) where: Base-Base interactions energy: -350.213 where: short stacking energy: -161.148 Base-Backbone interact. energy: -2.005 local terms energy: -176.907212 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -34.951 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -503.222276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.222276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.222276 (E_RNA) where: Base-Base interactions energy: -325.071 where: short stacking energy: -140.292 Base-Backbone interact. energy: -1.557 local terms energy: -176.594725 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -38.435 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -266.001487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.001487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.001487 (E_RNA) where: Base-Base interactions energy: -150.576 where: short stacking energy: -100.881 Base-Backbone interact. energy: 2.535 local terms energy: -117.960989 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -2.084 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -225.695965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.695965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.695965 (E_RNA) where: Base-Base interactions energy: -94.201 where: short stacking energy: -86.606 Base-Backbone interact. energy: 4.433 local terms energy: -135.927400 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -7.893 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -230.207960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.207960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.207960 (E_RNA) where: Base-Base interactions energy: -122.467 where: short stacking energy: -74.595 Base-Backbone interact. energy: -0.273 local terms energy: -107.468178 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -1.465 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -781.776629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.776629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.776629 (E_RNA) where: Base-Base interactions energy: -551.383 where: short stacking energy: -242.499 Base-Backbone interact. energy: -0.757 local terms energy: -229.637259 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -72.420 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -776.081204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.081204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.081204 (E_RNA) where: Base-Base interactions energy: -545.105 where: short stacking energy: -230.859 Base-Backbone interact. energy: -1.333 local terms energy: -229.643207 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -61.414 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -728.562069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.562069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.562069 (E_RNA) where: Base-Base interactions energy: -488.502 where: short stacking energy: -225.809 Base-Backbone interact. energy: -0.521 local terms energy: -239.538569 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -69.521 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -709.838915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.838915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.838915 (E_RNA) where: Base-Base interactions energy: -468.662 where: short stacking energy: -221.039 Base-Backbone interact. energy: -0.509 local terms energy: -240.668680 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -73.650 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -679.616740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.616740 (E_RNA) where: Base-Base interactions energy: -462.176 where: short stacking energy: -191.876 Base-Backbone interact. energy: -1.238 local terms energy: -216.202578 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -30.526 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -527.858351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.858351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.858351 (E_RNA) where: Base-Base interactions energy: -334.175 where: short stacking energy: -158.962 Base-Backbone interact. energy: -3.394 local terms energy: -190.289109 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -41.926 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -459.029009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.029009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.029009 (E_RNA) where: Base-Base interactions energy: -283.411 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.355 local terms energy: -175.263229 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -28.300 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: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -312.748882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.748882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.748882 (E_RNA) where: Base-Base interactions energy: -158.073 where: short stacking energy: -108.150 Base-Backbone interact. energy: -1.254 local terms energy: -153.422015 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -16.577 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -316.274025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.274025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.274025 (E_RNA) where: Base-Base interactions energy: -173.360 where: short stacking energy: -86.490 Base-Backbone interact. energy: -1.650 local terms energy: -141.264032 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -14.834 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -204.292646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.292646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.292646 (E_RNA) where: Base-Base interactions energy: -82.236 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.310 local terms energy: -121.746875 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: 5.909 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: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -787.476943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.476943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.476943 (E_RNA) where: Base-Base interactions energy: -534.519 where: short stacking energy: -244.214 Base-Backbone interact. energy: -0.247 local terms energy: -252.710825 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -71.091 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -770.009363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.009363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.009363 (E_RNA) where: Base-Base interactions energy: -548.443 where: short stacking energy: -225.724 Base-Backbone interact. energy: -1.435 local terms energy: -220.131339 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -67.553 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -741.213464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.213464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.213464 (E_RNA) where: Base-Base interactions energy: -493.630 where: short stacking energy: -216.448 Base-Backbone interact. energy: -1.029 local terms energy: -246.554411 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -70.897 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -739.989566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.989566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.989566 (E_RNA) where: Base-Base interactions energy: -494.056 where: short stacking energy: -226.248 Base-Backbone interact. energy: -0.016 local terms energy: -245.916924 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -70.287 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -683.217598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.217598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.217598 (E_RNA) where: Base-Base interactions energy: -454.242 where: short stacking energy: -189.640 Base-Backbone interact. energy: -2.280 local terms energy: -226.695327 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -58.543 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: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -557.821969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821969 (E_RNA) where: Base-Base interactions energy: -367.038 where: short stacking energy: -154.847 Base-Backbone interact. energy: 1.566 local terms energy: -192.350626 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -22.264 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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -444.756215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.756215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.756215 (E_RNA) where: Base-Base interactions energy: -269.110 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.814 local terms energy: -174.831753 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -29.985 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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -263.726854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.726854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.726854 (E_RNA) where: Base-Base interactions energy: -96.863 where: short stacking energy: -61.305 Base-Backbone interact. energy: -0.438 local terms energy: -166.425719 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -5.292 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: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -215.423147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.423147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.423147 (E_RNA) where: Base-Base interactions energy: -67.905 where: short stacking energy: -59.750 Base-Backbone interact. energy: -0.445 local terms energy: -147.073043 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -0.461 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -210.016024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.016024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.016024 (E_RNA) where: Base-Base interactions energy: -70.939 where: short stacking energy: -64.948 Base-Backbone interact. energy: -2.807 local terms energy: -136.270510 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: 4.592 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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -779.829439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.829439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.829439 (E_RNA) where: Base-Base interactions energy: -539.792 where: short stacking energy: -231.023 Base-Backbone interact. energy: -1.447 local terms energy: -238.590406 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -65.900 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: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -783.192881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.192881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.192881 (E_RNA) where: Base-Base interactions energy: -560.937 where: short stacking energy: -224.510 Base-Backbone interact. energy: -0.601 local terms energy: -221.654922 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -64.204 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: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -729.306798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.306798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.306798 (E_RNA) where: Base-Base interactions energy: -498.228 where: short stacking energy: -218.115 Base-Backbone interact. energy: -0.682 local terms energy: -230.397035 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -68.489 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: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -707.134430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.134430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.134430 (E_RNA) where: Base-Base interactions energy: -468.315 where: short stacking energy: -205.045 Base-Backbone interact. energy: 0.246 local terms energy: -239.065177 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -63.902 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: 452 Temperature: 1.100000 Total energy: -697.099383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.099383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.099383 (E_RNA) where: Base-Base interactions energy: -478.776 where: short stacking energy: -206.872 Base-Backbone interact. energy: -2.564 local terms energy: -215.759336 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -60.486 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -534.123113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.123113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.123113 (E_RNA) where: Base-Base interactions energy: -332.724 where: short stacking energy: -154.035 Base-Backbone interact. energy: 0.683 local terms energy: -202.081688 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.000 (S_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: 452 Temperature: 1.200000 Total energy: -474.267168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.267168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267168 (E_RNA) where: Base-Base interactions energy: -291.754 where: short stacking energy: -137.777 Base-Backbone interact. energy: -1.940 local terms energy: -180.573737 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -28.478 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -246.497285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.497285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.497285 (E_RNA) where: Base-Base interactions energy: -118.305 where: short stacking energy: -67.228 Base-Backbone interact. energy: -0.666 local terms energy: -127.525967 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: 4.501 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -242.839157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.839157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.839157 (E_RNA) where: Base-Base interactions energy: -122.167 where: short stacking energy: -80.752 Base-Backbone interact. energy: 0.365 local terms energy: -121.036947 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -0.919 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: 452 Temperature: 1.350000 Total energy: -202.772962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.772962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.772962 (E_RNA) where: Base-Base interactions energy: -81.574 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.598 local terms energy: -120.600997 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: 8.563 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -790.952536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.952536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.952536 (E_RNA) where: Base-Base interactions energy: -542.830 where: short stacking energy: -228.126 Base-Backbone interact. energy: -0.990 local terms energy: -247.132249 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -68.205 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -778.586892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.586892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.586892 (E_RNA) where: Base-Base interactions energy: -530.898 where: short stacking energy: -218.870 Base-Backbone interact. energy: 0.448 local terms energy: -248.136543 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -71.788 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: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -752.437828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.437828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.437828 (E_RNA) where: Base-Base interactions energy: -504.283 where: short stacking energy: -226.501 Base-Backbone interact. energy: -0.387 local terms energy: -247.768314 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -71.471 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: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -718.976361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.976361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.976361 (E_RNA) where: Base-Base interactions energy: -489.006 where: short stacking energy: -214.625 Base-Backbone interact. energy: -2.358 local terms energy: -227.612144 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -61.569 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: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -708.132763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.132763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.132763 (E_RNA) where: Base-Base interactions energy: -484.162 where: short stacking energy: -213.804 Base-Backbone interact. energy: -0.263 local terms energy: -223.707274 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -72.832 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: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -530.814463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.814463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.814463 (E_RNA) where: Base-Base interactions energy: -327.761 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.840 local terms energy: -202.213352 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -49.476 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -452.336332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.336332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.336332 (E_RNA) where: Base-Base interactions energy: -276.053 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.996 local terms energy: -175.288223 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -31.364 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -234.140903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.140903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.140903 (E_RNA) where: Base-Base interactions energy: -104.374 where: short stacking energy: -98.896 Base-Backbone interact. energy: -1.266 local terms energy: -128.501302 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -14.620 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -238.721367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.721367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.721367 (E_RNA) where: Base-Base interactions energy: -108.655 where: short stacking energy: -70.205 Base-Backbone interact. energy: -0.706 local terms energy: -129.360662 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -1.866 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -215.603064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.603064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.603064 (E_RNA) where: Base-Base interactions energy: -84.874 where: short stacking energy: -71.146 Base-Backbone interact. energy: 4.913 local terms energy: -135.642184 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -4.692 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -796.735542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.735542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.735542 (E_RNA) where: Base-Base interactions energy: -547.837 where: short stacking energy: -242.465 Base-Backbone interact. energy: -0.086 local terms energy: -248.813459 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -67.431 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: 454 Temperature: 0.950000 Total energy: -788.468138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.468138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.468138 (E_RNA) where: Base-Base interactions energy: -543.057 where: short stacking energy: -232.636 Base-Backbone interact. energy: 0.402 local terms energy: -245.813520 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -70.566 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: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -729.391744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.391744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.391744 (E_RNA) where: Base-Base interactions energy: -502.756 where: short stacking energy: -242.397 Base-Backbone interact. energy: -1.118 local terms energy: -225.517243 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -71.786 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -699.468854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.468854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.468854 (E_RNA) where: Base-Base interactions energy: -471.327 where: short stacking energy: -201.295 Base-Backbone interact. energy: -0.567 local terms energy: -227.575260 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -69.699 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -703.475661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.475661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.475661 (E_RNA) where: Base-Base interactions energy: -486.272 where: short stacking energy: -222.470 Base-Backbone interact. energy: -0.980 local terms energy: -216.223655 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -70.116 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -531.273416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.273416 (E_RNA) where: Base-Base interactions energy: -334.583 where: short stacking energy: -161.538 Base-Backbone interact. energy: 0.702 local terms energy: -197.392763 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -38.061 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: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -505.943050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.943050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.943050 (E_RNA) where: Base-Base interactions energy: -315.827 where: short stacking energy: -161.043 Base-Backbone interact. energy: 2.805 local terms energy: -192.921037 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -41.196 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: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -279.529100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.529100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.529100 (E_RNA) where: Base-Base interactions energy: -117.238 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.390 local terms energy: -161.901753 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -16.473 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -218.011183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.011183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.011183 (E_RNA) where: Base-Base interactions energy: -88.059 where: short stacking energy: -61.689 Base-Backbone interact. energy: -1.992 local terms energy: -127.960123 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: 5.345 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: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -245.215173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.215173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.215173 (E_RNA) where: Base-Base interactions energy: -146.448 where: short stacking energy: -95.103 Base-Backbone interact. energy: 1.474 local terms energy: -100.240971 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -5.338 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: 455 Temperature: 0.900000 Total energy: -791.760888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.760888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.760888 (E_RNA) where: Base-Base interactions energy: -540.034 where: short stacking energy: -244.596 Base-Backbone interact. energy: -0.544 local terms energy: -251.183390 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -72.097 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -793.069842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.069842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.069842 (E_RNA) where: Base-Base interactions energy: -530.351 where: short stacking energy: -227.628 Base-Backbone interact. energy: 1.049 local terms energy: -263.768195 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -73.339 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -711.437388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.437388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.437388 (E_RNA) where: Base-Base interactions energy: -471.032 where: short stacking energy: -216.342 Base-Backbone interact. energy: -1.148 local terms energy: -239.257191 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -69.423 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -689.085241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.085241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.085241 (E_RNA) where: Base-Base interactions energy: -472.259 where: short stacking energy: -211.976 Base-Backbone interact. energy: 3.076 local terms energy: -219.902308 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -65.659 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -675.561939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.561939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.561939 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -184.669 Base-Backbone interact. energy: -0.849 local terms energy: -213.521810 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -63.909 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: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -520.913776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.913776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913776 (E_RNA) where: Base-Base interactions energy: -307.118 where: short stacking energy: -137.723 Base-Backbone interact. energy: -1.080 local terms energy: -212.715081 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -43.615 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -500.432988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.432988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432988 (E_RNA) where: Base-Base interactions energy: -311.311 where: short stacking energy: -147.643 Base-Backbone interact. energy: -1.761 local terms energy: -187.361633 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -33.643 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -282.261540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.261540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.261540 (E_RNA) where: Base-Base interactions energy: -117.547 where: short stacking energy: -88.093 Base-Backbone interact. energy: 0.524 local terms energy: -165.238389 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -15.867 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -217.006465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.006465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.006465 (E_RNA) where: Base-Base interactions energy: -89.584 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.749 local terms energy: -126.672631 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: 1.929 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: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -243.970570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.970570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.970570 (E_RNA) where: Base-Base interactions energy: -122.718 where: short stacking energy: -59.980 Base-Backbone interact. energy: -1.649 local terms energy: -119.603618 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: 4.064 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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -798.171154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.171154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.171154 (E_RNA) where: Base-Base interactions energy: -555.972 where: short stacking energy: -238.814 Base-Backbone interact. energy: -0.113 local terms energy: -242.085625 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -33.032 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -775.175910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.175910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.175910 (E_RNA) where: Base-Base interactions energy: -529.257 where: short stacking energy: -232.717 Base-Backbone interact. energy: -1.204 local terms energy: -244.714883 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -71.740 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -746.794180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.794180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.794180 (E_RNA) where: Base-Base interactions energy: -520.883 where: short stacking energy: -239.364 Base-Backbone interact. energy: -0.556 local terms energy: -225.354604 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -68.740 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -694.452780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.452780 (E_RNA) where: Base-Base interactions energy: -462.423 where: short stacking energy: -212.628 Base-Backbone interact. energy: 0.680 local terms energy: -232.710006 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -61.394 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -676.982710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.982710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.982710 (E_RNA) where: Base-Base interactions energy: -457.804 where: short stacking energy: -201.236 Base-Backbone interact. energy: -0.612 local terms energy: -218.566668 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -62.863 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: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -545.761341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.761341 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -175.579 Base-Backbone interact. energy: -1.123 local terms energy: -187.586436 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -44.139 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -562.902448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.902448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902448 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.714 local terms energy: -196.083485 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.530 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -301.010929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.010929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.010929 (E_RNA) where: Base-Base interactions energy: -173.937 where: short stacking energy: -97.520 Base-Backbone interact. energy: 3.030 local terms energy: -130.103957 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -3.757 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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -242.156774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.156774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.156774 (E_RNA) where: Base-Base interactions energy: -94.462 where: short stacking energy: -67.406 Base-Backbone interact. energy: -0.646 local terms energy: -147.048613 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -5.221 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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -203.620986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.620986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.620986 (E_RNA) where: Base-Base interactions energy: -68.235 where: short stacking energy: -52.783 Base-Backbone interact. energy: -1.698 local terms energy: -133.687448 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: 4.679 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -791.818316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.818316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.818316 (E_RNA) where: Base-Base interactions energy: -537.455 where: short stacking energy: -232.119 Base-Backbone interact. energy: -1.308 local terms energy: -253.055262 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -72.006 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -769.086152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.086152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.086152 (E_RNA) where: Base-Base interactions energy: -534.781 where: short stacking energy: -237.061 Base-Backbone interact. energy: -0.126 local terms energy: -234.179126 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -68.591 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -745.053963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.053963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.053963 (E_RNA) where: Base-Base interactions energy: -511.372 where: short stacking energy: -231.403 Base-Backbone interact. energy: -0.482 local terms energy: -233.199194 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -70.606 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -706.831318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.831318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.831318 (E_RNA) where: Base-Base interactions energy: -485.389 where: short stacking energy: -217.667 Base-Backbone interact. energy: -0.974 local terms energy: -220.468677 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -63.180 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -681.194986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.194986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.194986 (E_RNA) where: Base-Base interactions energy: -458.013 where: short stacking energy: -220.305 Base-Backbone interact. energy: -0.099 local terms energy: -223.082821 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -64.371 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -563.979465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.979465 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -166.589 Base-Backbone interact. energy: 0.959 local terms energy: -190.731222 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -36.533 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -523.106212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.106212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.106212 (E_RNA) where: Base-Base interactions energy: -334.594 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.278 local terms energy: -188.234308 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -41.640 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -223.605246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.605246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.605246 (E_RNA) where: Base-Base interactions energy: -85.294 where: short stacking energy: -71.380 Base-Backbone interact. energy: 0.092 local terms energy: -138.403099 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.825 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -272.248741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.248741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.248741 (E_RNA) where: Base-Base interactions energy: -140.629 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.242 local terms energy: -131.378278 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -17.594 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -216.698947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.698947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.698947 (E_RNA) where: Base-Base interactions energy: -84.440 where: short stacking energy: -65.052 Base-Backbone interact. energy: -1.115 local terms energy: -131.143589 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -0.802 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: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -797.337780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.337780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.337780 (E_RNA) where: Base-Base interactions energy: -543.014 where: short stacking energy: -235.434 Base-Backbone interact. energy: -1.001 local terms energy: -253.322320 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -75.653 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -770.028581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.028581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.028581 (E_RNA) where: Base-Base interactions energy: -530.964 where: short stacking energy: -222.010 Base-Backbone interact. energy: -1.144 local terms energy: -237.920277 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -66.125 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: 458 Temperature: 1.000000 Total energy: -736.779443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.779443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.779443 (E_RNA) where: Base-Base interactions energy: -504.097 where: short stacking energy: -220.898 Base-Backbone interact. energy: -0.044 local terms energy: -232.638197 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -29.265 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -691.285995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.285995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.285995 (E_RNA) where: Base-Base interactions energy: -470.480 where: short stacking energy: -187.839 Base-Backbone interact. energy: -2.491 local terms energy: -218.314862 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -55.618 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -635.017036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.017036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.017036 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -199.145 Base-Backbone interact. energy: -0.541 local terms energy: -216.207714 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -30.719 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -544.758152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758152 (E_RNA) where: Base-Base interactions energy: -359.915 where: short stacking energy: -163.246 Base-Backbone interact. energy: -1.695 local terms energy: -183.148661 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -45.142 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -482.868091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.868091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868091 (E_RNA) where: Base-Base interactions energy: -323.457 where: short stacking energy: -145.192 Base-Backbone interact. energy: -2.468 local terms energy: -156.942635 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -25.857 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: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -224.757600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.757600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.757600 (E_RNA) where: Base-Base interactions energy: -72.013 where: short stacking energy: -65.389 Base-Backbone interact. energy: 0.116 local terms energy: -152.860845 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -27.170 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -207.927204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.927204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.927204 (E_RNA) where: Base-Base interactions energy: -91.566 where: short stacking energy: -41.946 Base-Backbone interact. energy: -1.339 local terms energy: -115.022331 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: 3.433 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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -210.972478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.972478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.972478 (E_RNA) where: Base-Base interactions energy: -67.935 where: short stacking energy: -60.671 Base-Backbone interact. energy: 0.199 local terms energy: -143.236750 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -5.959 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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -781.607704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.607704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.607704 (E_RNA) where: Base-Base interactions energy: -529.411 where: short stacking energy: -226.033 Base-Backbone interact. energy: -1.733 local terms energy: -250.463822 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -64.496 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -745.165704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.165704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.165704 (E_RNA) where: Base-Base interactions energy: -502.404 where: short stacking energy: -224.634 Base-Backbone interact. energy: 0.343 local terms energy: -243.104337 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -66.457 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: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -746.328946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.328946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.328946 (E_RNA) where: Base-Base interactions energy: -509.647 where: short stacking energy: -245.436 Base-Backbone interact. energy: -1.547 local terms energy: -235.135235 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -73.125 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: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -660.342641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.342641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.342641 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -183.330 Base-Backbone interact. energy: -0.686 local terms energy: -221.850617 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -58.808 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -640.068855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.068855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.068855 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -198.842 Base-Backbone interact. energy: -0.031 local terms energy: -210.353524 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -547.909416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909416 (E_RNA) where: Base-Base interactions energy: -352.686 where: short stacking energy: -170.299 Base-Backbone interact. energy: -2.163 local terms energy: -193.060690 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.270 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -480.717980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.717980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.717980 (E_RNA) where: Base-Base interactions energy: -315.146 where: short stacking energy: -127.421 Base-Backbone interact. energy: 0.312 local terms energy: -165.884644 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -26.866 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -257.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.878482 (E_RNA) where: Base-Base interactions energy: -99.445 where: short stacking energy: -76.197 Base-Backbone interact. energy: 2.483 local terms energy: -160.916648 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -6.847 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: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -207.248805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.248805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.248805 (E_RNA) where: Base-Base interactions energy: -71.263 where: short stacking energy: -68.277 Base-Backbone interact. energy: -1.490 local terms energy: -134.495938 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -7.898 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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -200.942167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.942167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.942167 (E_RNA) where: Base-Base interactions energy: -75.685 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.554 local terms energy: -124.703307 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: 3.170 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -772.864088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.864088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.864088 (E_RNA) where: Base-Base interactions energy: -519.608 where: short stacking energy: -229.860 Base-Backbone interact. energy: -1.333 local terms energy: -251.923341 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -71.642 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: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -779.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.318658 (E_RNA) where: Base-Base interactions energy: -532.332 where: short stacking energy: -225.780 Base-Backbone interact. energy: -0.257 local terms energy: -246.729007 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -74.673 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: 460 Temperature: 1.000000 Total energy: -771.868060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.868060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.868060 (E_RNA) where: Base-Base interactions energy: -529.298 where: short stacking energy: -237.241 Base-Backbone interact. energy: -1.292 local terms energy: -241.277319 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -71.117 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -685.318322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.318322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.318322 (E_RNA) where: Base-Base interactions energy: -462.414 where: short stacking energy: -203.707 Base-Backbone interact. energy: -1.065 local terms energy: -221.839860 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -56.275 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -645.882255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.882255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.882255 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -193.800 Base-Backbone interact. energy: -1.376 local terms energy: -220.918452 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -63.929 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -583.715178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715178 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -188.412 Base-Backbone interact. energy: -0.079 local terms energy: -203.734856 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -31.973 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: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -492.617856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.617856 (E_RNA) where: Base-Base interactions energy: -314.664 where: short stacking energy: -137.929 Base-Backbone interact. energy: -1.387 local terms energy: -176.567014 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -24.627 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: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -254.948654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.948654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.948654 (E_RNA) where: Base-Base interactions energy: -111.725 where: short stacking energy: -81.627 Base-Backbone interact. energy: -1.768 local terms energy: -141.455776 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -1.795 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: 460 Temperature: 1.300000 Total energy: -253.839459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.839459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.839459 (E_RNA) where: Base-Base interactions energy: -123.398 where: short stacking energy: -84.219 Base-Backbone interact. energy: -0.787 local terms energy: -129.654243 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -2.325 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -208.361996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.361996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.361996 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.373 local terms energy: -154.292699 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.635 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -764.724367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.724367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.724367 (E_RNA) where: Base-Base interactions energy: -523.056 where: short stacking energy: -238.345 Base-Backbone interact. energy: 0.895 local terms energy: -242.563749 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -74.897 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -784.172901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.172901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.172901 (E_RNA) where: Base-Base interactions energy: -536.924 where: short stacking energy: -226.252 Base-Backbone interact. energy: -0.423 local terms energy: -246.826089 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -66.459 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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -753.052628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.052628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.052628 (E_RNA) where: Base-Base interactions energy: -510.772 where: short stacking energy: -223.614 Base-Backbone interact. energy: 0.431 local terms energy: -242.710686 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -38.215 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -710.350277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.350277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.350277 (E_RNA) where: Base-Base interactions energy: -478.938 where: short stacking energy: -207.625 Base-Backbone interact. energy: -0.376 local terms energy: -231.036292 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -64.331 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -661.157159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.157159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.157159 (E_RNA) where: Base-Base interactions energy: -452.481 where: short stacking energy: -205.997 Base-Backbone interact. energy: -0.938 local terms energy: -207.738174 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -57.251 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -580.097476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097476 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -163.872 Base-Backbone interact. energy: 0.118 local terms energy: -187.752749 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -38.852 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -462.972676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.972676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.972676 (E_RNA) where: Base-Base interactions energy: -279.217 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.719 local terms energy: -183.036417 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -22.023 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: 461 Temperature: 1.250000 Total energy: -260.651992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.651992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.651992 (E_RNA) where: Base-Base interactions energy: -105.898 where: short stacking energy: -85.980 Base-Backbone interact. energy: -1.108 local terms energy: -153.645769 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -7.679 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: 461 Temperature: 1.300000 Total energy: -219.235211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.235211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.235211 (E_RNA) where: Base-Base interactions energy: -78.507 where: short stacking energy: -71.429 Base-Backbone interact. energy: -0.535 local terms energy: -140.193811 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -5.098 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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -198.534287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.534287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.534287 (E_RNA) where: Base-Base interactions energy: -67.470 where: short stacking energy: -53.763 Base-Backbone interact. energy: -1.002 local terms energy: -130.062371 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: 11.957 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: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -797.745055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.745055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.745055 (E_RNA) where: Base-Base interactions energy: -552.943 where: short stacking energy: -242.419 Base-Backbone interact. energy: -1.035 local terms energy: -243.766266 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -69.262 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -752.378819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.378819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.378819 (E_RNA) where: Base-Base interactions energy: -515.534 where: short stacking energy: -236.544 Base-Backbone interact. energy: -1.420 local terms energy: -235.424797 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -70.139 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: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -751.959541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.959541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.959541 (E_RNA) where: Base-Base interactions energy: -521.926 where: short stacking energy: -227.813 Base-Backbone interact. energy: -0.396 local terms energy: -229.637595 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -26.209 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: 462 Temperature: 1.050000 Total energy: -698.486944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.486944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.486944 (E_RNA) where: Base-Base interactions energy: -456.317 where: short stacking energy: -213.925 Base-Backbone interact. energy: -0.526 local terms energy: -241.644858 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -65.187 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: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -679.473020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.473020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.473020 (E_RNA) where: Base-Base interactions energy: -445.380 where: short stacking energy: -198.064 Base-Backbone interact. energy: -0.560 local terms energy: -233.533516 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -59.316 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: 462 Temperature: 1.150000 Total energy: -558.818975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.818975 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.530 local terms energy: -187.404520 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -41.612 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: 462 Temperature: 1.200000 Total energy: -486.371596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.371596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.371596 (E_RNA) where: Base-Base interactions energy: -317.418 where: short stacking energy: -136.767 Base-Backbone interact. energy: -3.899 local terms energy: -165.055090 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -20.948 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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -261.963050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.963050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.963050 (E_RNA) where: Base-Base interactions energy: -125.654 where: short stacking energy: -80.454 Base-Backbone interact. energy: 3.632 local terms energy: -139.941138 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -7.335 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -206.880984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.880984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.880984 (E_RNA) where: Base-Base interactions energy: -67.319 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.584 local terms energy: -138.978674 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: 9.111 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -208.162913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.162913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.162913 (E_RNA) where: Base-Base interactions energy: -85.977 where: short stacking energy: -57.037 Base-Backbone interact. energy: -1.690 local terms energy: -120.496620 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -4.905 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -791.224481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.224481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.224481 (E_RNA) where: Base-Base interactions energy: -550.856 where: short stacking energy: -238.778 Base-Backbone interact. energy: -0.956 local terms energy: -239.413027 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -66.103 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -769.199168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.199168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.199168 (E_RNA) where: Base-Base interactions energy: -510.765 where: short stacking energy: -233.131 Base-Backbone interact. energy: -0.636 local terms energy: -257.798779 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -75.928 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: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -757.158392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.158392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.158392 (E_RNA) where: Base-Base interactions energy: -516.383 where: short stacking energy: -235.461 Base-Backbone interact. energy: -1.152 local terms energy: -239.623647 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -69.346 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -690.105559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.105559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.105559 (E_RNA) where: Base-Base interactions energy: -460.881 where: short stacking energy: -206.729 Base-Backbone interact. energy: -0.567 local terms energy: -228.658147 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -59.437 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: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -678.631001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.631001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.631001 (E_RNA) where: Base-Base interactions energy: -455.839 where: short stacking energy: -202.076 Base-Backbone interact. energy: -0.791 local terms energy: -222.000407 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -58.055 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -546.614171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.614171 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.079 local terms energy: -191.061540 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -40.277 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -500.737321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.737321 (E_RNA) where: Base-Base interactions energy: -325.072 where: short stacking energy: -123.798 Base-Backbone interact. energy: -1.928 local terms energy: -173.737145 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -29.619 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -233.982645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.982645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.982645 (E_RNA) where: Base-Base interactions energy: -93.725 where: short stacking energy: -74.637 Base-Backbone interact. energy: -0.703 local terms energy: -139.554488 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -3.414 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -217.839812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.839812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.839812 (E_RNA) where: Base-Base interactions energy: -88.514 where: short stacking energy: -73.589 Base-Backbone interact. energy: 0.484 local terms energy: -129.810604 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -6.117 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -237.327231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.327231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.327231 (E_RNA) where: Base-Base interactions energy: -122.020 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.134 local terms energy: -115.173074 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -1.200 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -786.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.957312 (E_RNA) where: Base-Base interactions energy: -527.575 where: short stacking energy: -229.176 Base-Backbone interact. energy: -0.584 local terms energy: -258.798824 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -77.255 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -783.732386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.732386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.732386 (E_RNA) where: Base-Base interactions energy: -534.134 where: short stacking energy: -225.016 Base-Backbone interact. energy: -1.152 local terms energy: -248.447328 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -67.452 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -686.780305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.780305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.780305 (E_RNA) where: Base-Base interactions energy: -457.259 where: short stacking energy: -197.457 Base-Backbone interact. energy: -0.745 local terms energy: -228.775782 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -33.254 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: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -726.954115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.954115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.954115 (E_RNA) where: Base-Base interactions energy: -492.128 where: short stacking energy: -219.345 Base-Backbone interact. energy: -1.102 local terms energy: -233.723880 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -73.523 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: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -666.211893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.211893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.211893 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -186.808 Base-Backbone interact. energy: -0.520 local terms energy: -215.519075 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -51.613 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -554.675000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.675000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675000 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.540 local terms energy: -196.603913 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -42.852 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -513.764420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764420 (E_RNA) where: Base-Base interactions energy: -335.993 where: short stacking energy: -149.122 Base-Backbone interact. energy: -1.184 local terms energy: -176.587547 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -38.645 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -250.996371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.996371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.996371 (E_RNA) where: Base-Base interactions energy: -98.701 where: short stacking energy: -82.077 Base-Backbone interact. energy: 0.377 local terms energy: -152.672253 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -4.758 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: 464 Temperature: 1.300000 Total energy: -219.586074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.586074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.586074 (E_RNA) where: Base-Base interactions energy: -87.056 where: short stacking energy: -66.125 Base-Backbone interact. energy: -1.903 local terms energy: -130.627813 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -206.291755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.291755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.291755 (E_RNA) where: Base-Base interactions energy: -71.534 where: short stacking energy: -58.648 Base-Backbone interact. energy: 1.204 local terms energy: -135.961359 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: 4.716 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: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -766.839011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.839011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.839011 (E_RNA) where: Base-Base interactions energy: -510.072 where: short stacking energy: -237.024 Base-Backbone interact. energy: -0.615 local terms energy: -256.151440 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -73.771 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -765.324549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.324549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.324549 (E_RNA) where: Base-Base interactions energy: -522.745 where: short stacking energy: -225.719 Base-Backbone interact. energy: -1.110 local terms energy: -241.470050 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -72.265 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: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -703.232840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.232840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.232840 (E_RNA) where: Base-Base interactions energy: -476.759 where: short stacking energy: -223.206 Base-Backbone interact. energy: -0.294 local terms energy: -226.180257 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -64.610 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -711.178058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.178058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.178058 (E_RNA) where: Base-Base interactions energy: -488.901 where: short stacking energy: -211.197 Base-Backbone interact. energy: 0.106 local terms energy: -222.383592 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -68.646 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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -673.051984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.051984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.051984 (E_RNA) where: Base-Base interactions energy: -456.496 where: short stacking energy: -205.656 Base-Backbone interact. energy: -2.305 local terms energy: -214.251044 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -55.867 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: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -512.273611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.273611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.273611 (E_RNA) where: Base-Base interactions energy: -344.102 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.758 local terms energy: -167.413426 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -29.592 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: 465 Temperature: 1.200000 Total energy: -509.073138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.073138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.073138 (E_RNA) where: Base-Base interactions energy: -314.732 where: short stacking energy: -126.708 Base-Backbone interact. energy: -1.471 local terms energy: -192.870370 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -34.874 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: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -240.810138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.810138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.810138 (E_RNA) where: Base-Base interactions energy: -98.138 where: short stacking energy: -88.338 Base-Backbone interact. energy: 0.352 local terms energy: -143.024097 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -8.011 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -223.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.172393 (E_RNA) where: Base-Base interactions energy: -82.049 where: short stacking energy: -81.510 Base-Backbone interact. energy: 0.487 local terms energy: -141.610514 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -12.004 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: 465 Temperature: 1.350000 Total energy: -226.872707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.872707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.872707 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -68.608 Base-Backbone interact. energy: 2.132 local terms energy: -133.944350 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: 5.119 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: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -782.984925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.984925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.984925 (E_RNA) where: Base-Base interactions energy: -533.464 where: short stacking energy: -242.838 Base-Backbone interact. energy: -1.058 local terms energy: -248.462954 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -72.751 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: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -733.404013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.404013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.404013 (E_RNA) where: Base-Base interactions energy: -502.035 where: short stacking energy: -221.309 Base-Backbone interact. energy: -1.424 local terms energy: -229.944296 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -36.205 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -722.422417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.422417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.422417 (E_RNA) where: Base-Base interactions energy: -491.276 where: short stacking energy: -202.312 Base-Backbone interact. energy: -0.284 local terms energy: -230.862713 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -60.053 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: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -698.206474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.206474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.206474 (E_RNA) where: Base-Base interactions energy: -471.921 where: short stacking energy: -225.566 Base-Backbone interact. energy: -0.177 local terms energy: -226.108392 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -61.056 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: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -664.421952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.421952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.421952 (E_RNA) where: Base-Base interactions energy: -455.682 where: short stacking energy: -200.681 Base-Backbone interact. energy: -1.756 local terms energy: -206.984422 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -29.217 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -525.335865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.335865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.335865 (E_RNA) where: Base-Base interactions energy: -321.452 where: short stacking energy: -165.960 Base-Backbone interact. energy: 1.280 local terms energy: -205.163858 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -43.833 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -522.648220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.648220 (E_RNA) where: Base-Base interactions energy: -339.276 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.441 local terms energy: -182.931318 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -36.271 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: 466 Temperature: 1.250000 Total energy: -227.173142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.173142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.173142 (E_RNA) where: Base-Base interactions energy: -77.936 where: short stacking energy: -49.280 Base-Backbone interact. energy: 2.334 local terms energy: -151.571706 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: 5.391 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -252.256286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.256286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.256286 (E_RNA) where: Base-Base interactions energy: -119.685 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.407 local terms energy: -132.163842 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -12.136 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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -204.969185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.969185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.969185 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -71.098 Base-Backbone interact. energy: -2.173 local terms energy: -130.642105 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -2.223 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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -788.604341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.604341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.604341 (E_RNA) where: Base-Base interactions energy: -551.401 where: short stacking energy: -243.446 Base-Backbone interact. energy: -0.296 local terms energy: -236.907313 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -65.704 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: 467 Temperature: 0.950000 Total energy: -743.568214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.568214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.568214 (E_RNA) where: Base-Base interactions energy: -501.417 where: short stacking energy: -214.864 Base-Backbone interact. energy: -0.911 local terms energy: -241.240722 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -71.108 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -739.857013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.857013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.857013 (E_RNA) where: Base-Base interactions energy: -511.240 where: short stacking energy: -214.379 Base-Backbone interact. energy: -0.771 local terms energy: -227.846597 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -61.585 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -698.363350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.363350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.363350 (E_RNA) where: Base-Base interactions energy: -475.857 where: short stacking energy: -212.979 Base-Backbone interact. energy: -0.213 local terms energy: -222.292703 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -65.345 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -658.938613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.938613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.938613 (E_RNA) where: Base-Base interactions energy: -454.614 where: short stacking energy: -190.241 Base-Backbone interact. energy: 0.458 local terms energy: -204.782621 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -55.151 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -568.118940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118940 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -189.045 Base-Backbone interact. energy: -1.047 local terms energy: -186.708504 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -49.445 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -516.037512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.037512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.037512 (E_RNA) where: Base-Base interactions energy: -316.625 where: short stacking energy: -145.985 Base-Backbone interact. energy: -0.918 local terms energy: -198.494052 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -32.817 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -232.724244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.724244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.724244 (E_RNA) where: Base-Base interactions energy: -85.799 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.303 local terms energy: -146.621979 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -5.991 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -227.523187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.523187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.523187 (E_RNA) where: Base-Base interactions energy: -88.373 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.804 local terms energy: -138.346441 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -1.837 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -187.614767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.614767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.614767 (E_RNA) where: Base-Base interactions energy: -64.997 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.866 local terms energy: -121.752699 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -19.298 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -745.642238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.642238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.642238 (E_RNA) where: Base-Base interactions energy: -503.456 where: short stacking energy: -219.281 Base-Backbone interact. energy: -1.131 local terms energy: -241.055342 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -65.606 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: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -771.437153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.437153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.437153 (E_RNA) where: Base-Base interactions energy: -533.404 where: short stacking energy: -230.800 Base-Backbone interact. energy: -0.258 local terms energy: -237.774639 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -69.572 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -748.268942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.268942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.268942 (E_RNA) where: Base-Base interactions energy: -500.949 where: short stacking energy: -215.835 Base-Backbone interact. energy: -0.031 local terms energy: -247.289426 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -35.307 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -705.655357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.655357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.655357 (E_RNA) where: Base-Base interactions energy: -486.069 where: short stacking energy: -212.779 Base-Backbone interact. energy: -0.296 local terms energy: -219.289982 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -654.587039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.587039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.587039 (E_RNA) where: Base-Base interactions energy: -453.284 where: short stacking energy: -188.745 Base-Backbone interact. energy: -1.586 local terms energy: -199.717083 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -30.898 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -579.141772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141772 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -175.062 Base-Backbone interact. energy: -1.365 local terms energy: -203.203107 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -47.352 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -525.052086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.052086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.052086 (E_RNA) where: Base-Base interactions energy: -330.293 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.973 local terms energy: -193.786726 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -29.502 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: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -257.934796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.934796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.934796 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -95.047 Base-Backbone interact. energy: 1.482 local terms energy: -146.384796 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -11.849 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: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -294.323368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.323368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.323368 (E_RNA) where: Base-Base interactions energy: -141.384 where: short stacking energy: -77.246 Base-Backbone interact. energy: 0.111 local terms energy: -153.050255 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -8.854 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -235.998407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.998407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.998407 (E_RNA) where: Base-Base interactions energy: -110.314 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.710 local terms energy: -124.973626 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -3.628 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -767.567693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.567693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.567693 (E_RNA) where: Base-Base interactions energy: -528.750 where: short stacking energy: -229.798 Base-Backbone interact. energy: -0.134 local terms energy: -238.684491 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -29.226 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: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -763.549534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.549534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.549534 (E_RNA) where: Base-Base interactions energy: -530.533 where: short stacking energy: -227.792 Base-Backbone interact. energy: -0.683 local terms energy: -232.333957 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -63.649 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: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -742.926486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.926486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.926486 (E_RNA) where: Base-Base interactions energy: -499.197 where: short stacking energy: -233.467 Base-Backbone interact. energy: 0.285 local terms energy: -244.015047 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -72.584 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -698.630560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.630560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.630560 (E_RNA) where: Base-Base interactions energy: -481.536 where: short stacking energy: -204.229 Base-Backbone interact. energy: 0.457 local terms energy: -217.551558 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -67.281 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: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -649.492577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.492577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.492577 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -177.518 Base-Backbone interact. energy: 0.038 local terms energy: -215.574895 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -34.604 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: 469 Temperature: 1.150000 Total energy: -557.699943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699943 (E_RNA) where: Base-Base interactions energy: -357.211 where: short stacking energy: -182.303 Base-Backbone interact. energy: -0.417 local terms energy: -200.072209 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -50.824 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -514.589137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.589137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.589137 (E_RNA) where: Base-Base interactions energy: -325.358 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.416 local terms energy: -188.815506 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -35.009 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: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -281.298624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.298624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.298624 (E_RNA) where: Base-Base interactions energy: -129.963 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.661 local terms energy: -150.674120 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -6.387 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -216.596005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.596005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.596005 (E_RNA) where: Base-Base interactions energy: -66.541 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.076 local terms energy: -149.978580 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -9.313 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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -210.814373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.814373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.814373 (E_RNA) where: Base-Base interactions energy: -83.740 where: short stacking energy: -72.442 Base-Backbone interact. energy: 4.443 local terms energy: -131.517515 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -0.847 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -786.545097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.545097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.545097 (E_RNA) where: Base-Base interactions energy: -537.407 where: short stacking energy: -234.293 Base-Backbone interact. energy: -1.867 local terms energy: -247.271034 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -61.112 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -778.274841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.274841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.274841 (E_RNA) where: Base-Base interactions energy: -536.909 where: short stacking energy: -241.189 Base-Backbone interact. energy: 2.148 local terms energy: -243.513624 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -68.330 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -723.958345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.958345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.958345 (E_RNA) where: Base-Base interactions energy: -493.729 where: short stacking energy: -232.350 Base-Backbone interact. energy: -0.296 local terms energy: -229.933770 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -71.422 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -704.638277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.638277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.638277 (E_RNA) where: Base-Base interactions energy: -471.919 where: short stacking energy: -201.103 Base-Backbone interact. energy: -1.091 local terms energy: -231.628079 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -67.804 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -663.304751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.304751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.304751 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -187.403 Base-Backbone interact. energy: -0.911 local terms energy: -212.030908 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -50.526 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -540.130296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.130296 (E_RNA) where: Base-Base interactions energy: -352.956 where: short stacking energy: -166.461 Base-Backbone interact. energy: -1.436 local terms energy: -185.737864 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -42.613 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -504.583891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.583891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.583891 (E_RNA) where: Base-Base interactions energy: -322.991 where: short stacking energy: -153.245 Base-Backbone interact. energy: 0.167 local terms energy: -181.760083 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -31.892 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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -265.360364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.360364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.360364 (E_RNA) where: Base-Base interactions energy: -121.119 where: short stacking energy: -78.922 Base-Backbone interact. energy: 0.389 local terms energy: -144.631333 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: 3.812 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -243.618866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.618866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.618866 (E_RNA) where: Base-Base interactions energy: -121.700 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.462 local terms energy: -121.456765 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -8.869 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -202.196780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.196780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.196780 (E_RNA) where: Base-Base interactions energy: -62.282 where: short stacking energy: -62.847 Base-Backbone interact. energy: -0.505 local terms energy: -139.410445 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -3.302 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -767.354469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.354469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.354469 (E_RNA) where: Base-Base interactions energy: -534.036 where: short stacking energy: -236.552 Base-Backbone interact. energy: 0.074 local terms energy: -233.393261 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -21.985 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: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -721.132642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.132642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.132642 (E_RNA) where: Base-Base interactions energy: -482.496 where: short stacking energy: -224.485 Base-Backbone interact. energy: -1.091 local terms energy: -237.545638 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -69.815 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -764.651107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.651107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.651107 (E_RNA) where: Base-Base interactions energy: -528.897 where: short stacking energy: -228.741 Base-Backbone interact. energy: -0.520 local terms energy: -235.234397 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -68.498 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -727.011595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.011595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.011595 (E_RNA) where: Base-Base interactions energy: -492.406 where: short stacking energy: -210.890 Base-Backbone interact. energy: 0.298 local terms energy: -234.903877 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -66.228 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -638.730186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.730186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.730186 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -186.877 Base-Backbone interact. energy: -1.191 local terms energy: -201.558929 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -52.393 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: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -531.356498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.356498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356498 (E_RNA) where: Base-Base interactions energy: -337.178 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.354 local terms energy: -193.824726 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -38.337 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -506.990038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.990038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990038 (E_RNA) where: Base-Base interactions energy: -337.373 where: short stacking energy: -155.798 Base-Backbone interact. energy: -1.034 local terms energy: -168.582338 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -39.308 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -342.612242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.612242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.612242 (E_RNA) where: Base-Base interactions energy: -189.392 where: short stacking energy: -88.579 Base-Backbone interact. energy: -2.097 local terms energy: -151.123498 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -31.562 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: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -233.547765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.547765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547765 (E_RNA) where: Base-Base interactions energy: -86.317 where: short stacking energy: -71.494 Base-Backbone interact. energy: 1.303 local terms energy: -148.533866 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -6.548 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -203.289917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.289917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.289917 (E_RNA) where: Base-Base interactions energy: -73.580 where: short stacking energy: -57.769 Base-Backbone interact. energy: -0.629 local terms energy: -129.080363 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: 8.674 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -713.487388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.487388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.487388 (E_RNA) where: Base-Base interactions energy: -472.633 where: short stacking energy: -198.262 Base-Backbone interact. energy: -1.826 local terms energy: -239.028892 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -64.019 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: 472 Temperature: 0.950000 Total energy: -747.705956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.705956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.705956 (E_RNA) where: Base-Base interactions energy: -513.084 where: short stacking energy: -224.082 Base-Backbone interact. energy: -0.186 local terms energy: -234.435644 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -64.231 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -771.200832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.200832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.200832 (E_RNA) where: Base-Base interactions energy: -524.347 where: short stacking energy: -223.359 Base-Backbone interact. energy: -0.329 local terms energy: -246.524928 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -69.053 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: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -700.410531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.410531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.410531 (E_RNA) where: Base-Base interactions energy: -480.306 where: short stacking energy: -205.772 Base-Backbone interact. energy: 0.008 local terms energy: -220.112102 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -63.816 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -680.930335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.930335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.930335 (E_RNA) where: Base-Base interactions energy: -463.629 where: short stacking energy: -205.743 Base-Backbone interact. energy: 0.109 local terms energy: -217.410369 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -54.377 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -526.205036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.205036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.205036 (E_RNA) where: Base-Base interactions energy: -334.730 where: short stacking energy: -163.735 Base-Backbone interact. energy: -1.252 local terms energy: -190.223647 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -42.446 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: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -516.297582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.297582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.297582 (E_RNA) where: Base-Base interactions energy: -339.234 where: short stacking energy: -164.419 Base-Backbone interact. energy: -1.036 local terms energy: -176.027707 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -40.654 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -313.730154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.730154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.730154 (E_RNA) where: Base-Base interactions energy: -164.272 where: short stacking energy: -84.483 Base-Backbone interact. energy: 2.349 local terms energy: -151.807169 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -15.693 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -249.228291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.228291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.228291 (E_RNA) where: Base-Base interactions energy: -117.028 where: short stacking energy: -71.797 Base-Backbone interact. energy: -2.904 local terms energy: -129.295926 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: 4.099 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -215.734137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.734137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.734137 (E_RNA) where: Base-Base interactions energy: -97.707 where: short stacking energy: -85.447 Base-Backbone interact. energy: -1.007 local terms energy: -117.020407 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: 0.861 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: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -741.452912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.452912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.452912 (E_RNA) where: Base-Base interactions energy: -479.138 where: short stacking energy: -221.741 Base-Backbone interact. energy: -0.131 local terms energy: -262.183438 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -75.116 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -758.425090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.425090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.425090 (E_RNA) where: Base-Base interactions energy: -518.764 where: short stacking energy: -244.396 Base-Backbone interact. energy: -1.435 local terms energy: -238.226688 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -71.034 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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -761.541905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.541905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.541905 (E_RNA) where: Base-Base interactions energy: -521.281 where: short stacking energy: -227.830 Base-Backbone interact. energy: -1.131 local terms energy: -239.129683 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -73.486 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -703.539558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.539558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.539558 (E_RNA) where: Base-Base interactions energy: -489.356 where: short stacking energy: -212.389 Base-Backbone interact. energy: -1.454 local terms energy: -212.729256 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -60.209 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -608.710704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710704 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -166.416 Base-Backbone interact. energy: -1.445 local terms energy: -190.344087 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -43.747 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: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -527.925896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.925896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.925896 (E_RNA) where: Base-Base interactions energy: -330.667 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.116 local terms energy: -197.142474 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -43.803 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: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -518.468021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.468021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.468021 (E_RNA) where: Base-Base interactions energy: -337.646 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.481 local terms energy: -180.340413 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -43.145 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -322.025925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.025925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.025925 (E_RNA) where: Base-Base interactions energy: -179.463 where: short stacking energy: -105.594 Base-Backbone interact. energy: -0.879 local terms energy: -141.684329 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -16.120 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -219.408606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.408606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.408606 (E_RNA) where: Base-Base interactions energy: -74.814 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.545 local terms energy: -144.049122 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -10.760 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -222.460656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.460656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.460656 (E_RNA) where: Base-Base interactions energy: -110.290 where: short stacking energy: -67.002 Base-Backbone interact. energy: 4.294 local terms energy: -116.464709 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -2.076 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: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -792.402139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.402139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.402139 (E_RNA) where: Base-Base interactions energy: -528.406 where: short stacking energy: -247.612 Base-Backbone interact. energy: -2.054 local terms energy: -261.941383 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -77.491 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: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -728.775178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.775178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.775178 (E_RNA) where: Base-Base interactions energy: -489.819 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.660 local terms energy: -238.295743 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -69.559 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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -766.031551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.031551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.031551 (E_RNA) where: Base-Base interactions energy: -514.074 where: short stacking energy: -225.724 Base-Backbone interact. energy: -1.417 local terms energy: -250.540189 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -74.642 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -696.874572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.874572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.874572 (E_RNA) where: Base-Base interactions energy: -474.338 where: short stacking energy: -192.406 Base-Backbone interact. energy: -0.456 local terms energy: -222.080153 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -61.584 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: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -636.015846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.015846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.015846 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.719 local terms energy: -221.556936 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -50.075 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: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -511.818395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.818395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.818395 (E_RNA) where: Base-Base interactions energy: -310.648 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.823 local terms energy: -200.347252 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -43.572 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -516.695858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.695858 (E_RNA) where: Base-Base interactions energy: -325.842 where: short stacking energy: -157.533 Base-Backbone interact. energy: -1.227 local terms energy: -189.626284 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -41.529 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: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -289.176788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.176788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.176788 (E_RNA) where: Base-Base interactions energy: -157.615 where: short stacking energy: -84.480 Base-Backbone interact. energy: 1.273 local terms energy: -132.835386 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -5.861 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -225.462611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.462611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.462611 (E_RNA) where: Base-Base interactions energy: -83.648 where: short stacking energy: -58.901 Base-Backbone interact. energy: 0.296 local terms energy: -142.110935 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -20.534 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -204.590574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.590574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.590574 (E_RNA) where: Base-Base interactions energy: -86.019 where: short stacking energy: -75.140 Base-Backbone interact. energy: 0.215 local terms energy: -118.786981 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -3.137 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -783.229165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.229165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.229165 (E_RNA) where: Base-Base interactions energy: -537.016 where: short stacking energy: -251.856 Base-Backbone interact. energy: 1.030 local terms energy: -247.243040 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -78.495 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: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -785.400809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.400809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.400809 (E_RNA) where: Base-Base interactions energy: -536.591 where: short stacking energy: -238.513 Base-Backbone interact. energy: 0.033 local terms energy: -248.842263 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -74.545 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -697.009692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.009692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.009692 (E_RNA) where: Base-Base interactions energy: -467.719 where: short stacking energy: -207.828 Base-Backbone interact. energy: -0.222 local terms energy: -229.068888 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -63.340 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: 475 Temperature: 1.050000 Total energy: -719.748399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.748399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.748399 (E_RNA) where: Base-Base interactions energy: -494.069 where: short stacking energy: -225.002 Base-Backbone interact. energy: -1.866 local terms energy: -223.813508 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -68.594 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: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -650.350772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.350772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.350772 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.791 local terms energy: -209.053280 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -42.715 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -500.420284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.420284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.420284 (E_RNA) where: Base-Base interactions energy: -328.391 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.919 local terms energy: -171.110464 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -33.135 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: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -504.194646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.194646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.194646 (E_RNA) where: Base-Base interactions energy: -324.089 where: short stacking energy: -149.931 Base-Backbone interact. energy: 0.769 local terms energy: -180.875409 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -41.372 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: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -328.039929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.039929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.039929 (E_RNA) where: Base-Base interactions energy: -164.815 where: short stacking energy: -104.756 Base-Backbone interact. energy: -0.188 local terms energy: -163.036670 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -16.763 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -215.993762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.993762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.993762 (E_RNA) where: Base-Base interactions energy: -75.462 where: short stacking energy: -44.881 Base-Backbone interact. energy: -0.669 local terms energy: -139.862256 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: 8.818 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -211.500851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.500851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.500851 (E_RNA) where: Base-Base interactions energy: -88.043 where: short stacking energy: -81.646 Base-Backbone interact. energy: 5.765 local terms energy: -129.222459 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: 4.275 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -798.020464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.020464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.020464 (E_RNA) where: Base-Base interactions energy: -542.381 where: short stacking energy: -235.920 Base-Backbone interact. energy: -1.406 local terms energy: -254.233386 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -72.047 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: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -771.417777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.417777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.417777 (E_RNA) where: Base-Base interactions energy: -521.854 where: short stacking energy: -234.616 Base-Backbone interact. energy: -1.675 local terms energy: -247.888946 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -75.258 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -712.645003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.645003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.645003 (E_RNA) where: Base-Base interactions energy: -472.868 where: short stacking energy: -217.756 Base-Backbone interact. energy: -0.479 local terms energy: -239.297982 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -67.258 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -682.132122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.132122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.132122 (E_RNA) where: Base-Base interactions energy: -466.607 where: short stacking energy: -189.844 Base-Backbone interact. energy: -2.351 local terms energy: -213.174114 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -57.275 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -688.456411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.456411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.456411 (E_RNA) where: Base-Base interactions energy: -474.689 where: short stacking energy: -211.946 Base-Backbone interact. energy: -0.701 local terms energy: -213.066005 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -51.094 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -476.837811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.837811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.837811 (E_RNA) where: Base-Base interactions energy: -293.259 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.115 local terms energy: -183.463002 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -27.458 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: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -519.867238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.867238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867238 (E_RNA) where: Base-Base interactions energy: -332.499 where: short stacking energy: -156.747 Base-Backbone interact. energy: -1.787 local terms energy: -185.581336 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -41.526 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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -315.710337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.710337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.710337 (E_RNA) where: Base-Base interactions energy: -169.943 where: short stacking energy: -85.664 Base-Backbone interact. energy: -0.467 local terms energy: -145.300318 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -11.198 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -229.665729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.665729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.665729 (E_RNA) where: Base-Base interactions energy: -85.371 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.498 local terms energy: -143.796967 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -6.695 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: 476 Temperature: 1.350000 Total energy: -197.193732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.193732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.193732 (E_RNA) where: Base-Base interactions energy: -77.590 where: short stacking energy: -66.699 Base-Backbone interact. energy: -0.956 local terms energy: -118.647541 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: 7.254 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -795.283076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.283076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.283076 (E_RNA) where: Base-Base interactions energy: -544.765 where: short stacking energy: -241.355 Base-Backbone interact. energy: -0.636 local terms energy: -249.882037 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -31.689 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: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -767.046565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.046565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.046565 (E_RNA) where: Base-Base interactions energy: -530.808 where: short stacking energy: -234.238 Base-Backbone interact. energy: -1.847 local terms energy: -234.391585 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -70.070 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -714.478194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.478194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.478194 (E_RNA) where: Base-Base interactions energy: -483.329 where: short stacking energy: -209.646 Base-Backbone interact. energy: -0.260 local terms energy: -230.889087 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -62.895 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: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -690.620384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.620384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.620384 (E_RNA) where: Base-Base interactions energy: -477.330 where: short stacking energy: -214.387 Base-Backbone interact. energy: -0.714 local terms energy: -212.576720 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -67.689 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -663.927205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.927205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.927205 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -200.762 Base-Backbone interact. energy: 0.643 local terms energy: -219.293277 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -57.087 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: 477 Temperature: 1.150000 Total energy: -505.572102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.572102 (E_RNA) where: Base-Base interactions energy: -304.412 where: short stacking energy: -149.205 Base-Backbone interact. energy: 4.590 local terms energy: -205.750620 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -41.194 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: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -463.595940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.595940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.595940 (E_RNA) where: Base-Base interactions energy: -290.960 where: short stacking energy: -145.453 Base-Backbone interact. energy: 0.571 local terms energy: -173.207365 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -34.081 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: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -355.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.442969 (E_RNA) where: Base-Base interactions energy: -208.898 where: short stacking energy: -91.834 Base-Backbone interact. energy: 0.121 local terms energy: -146.665474 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -8.787 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -229.024753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024753 (E_RNA) where: Base-Base interactions energy: -96.922 where: short stacking energy: -65.885 Base-Backbone interact. energy: 0.210 local terms energy: -132.312937 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -2.747 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -217.076287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.076287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.076287 (E_RNA) where: Base-Base interactions energy: -82.307 where: short stacking energy: -52.361 Base-Backbone interact. energy: -1.003 local terms energy: -133.766551 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: 2.595 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -765.782524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.782524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.782524 (E_RNA) where: Base-Base interactions energy: -511.519 where: short stacking energy: -226.081 Base-Backbone interact. energy: -2.314 local terms energy: -251.949148 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -66.880 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: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -782.814828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.814828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.814828 (E_RNA) where: Base-Base interactions energy: -526.449 where: short stacking energy: -225.020 Base-Backbone interact. energy: -0.373 local terms energy: -255.993486 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -70.680 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -710.863259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.863259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.863259 (E_RNA) where: Base-Base interactions energy: -477.945 where: short stacking energy: -200.116 Base-Backbone interact. energy: -0.596 local terms energy: -232.322518 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -64.553 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -711.086939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.086939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.086939 (E_RNA) where: Base-Base interactions energy: -501.854 where: short stacking energy: -191.954 Base-Backbone interact. energy: -2.370 local terms energy: -206.862950 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -18.421 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -658.098593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.098593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.098593 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -181.031 Base-Backbone interact. energy: -0.364 local terms energy: -218.840766 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -49.712 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -487.170451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.170451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170451 (E_RNA) where: Base-Base interactions energy: -303.365 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.096 local terms energy: -183.709236 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -34.067 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -480.398425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.398425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.398425 (E_RNA) where: Base-Base interactions energy: -321.257 where: short stacking energy: -152.159 Base-Backbone interact. energy: -1.768 local terms energy: -157.373985 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -29.961 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -358.483233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.483233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.483233 (E_RNA) where: Base-Base interactions energy: -223.593 where: short stacking energy: -106.845 Base-Backbone interact. energy: 7.076 local terms energy: -141.966665 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -10.434 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -245.784879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.784879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.784879 (E_RNA) where: Base-Base interactions energy: -107.641 where: short stacking energy: -89.402 Base-Backbone interact. energy: -0.752 local terms energy: -137.391410 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -16.337 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -209.739287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.739287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.739287 (E_RNA) where: Base-Base interactions energy: -74.287 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.767 local terms energy: -134.685428 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: 0.442 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -765.780584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.780584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.780584 (E_RNA) where: Base-Base interactions energy: -520.347 where: short stacking energy: -231.362 Base-Backbone interact. energy: -1.562 local terms energy: -243.871147 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -66.766 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -780.094637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.094637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.094637 (E_RNA) where: Base-Base interactions energy: -526.585 where: short stacking energy: -231.238 Base-Backbone interact. energy: -1.346 local terms energy: -252.163688 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -73.274 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -703.584406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.584406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.584406 (E_RNA) where: Base-Base interactions energy: -468.292 where: short stacking energy: -216.799 Base-Backbone interact. energy: 0.092 local terms energy: -235.384396 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -64.967 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -721.958895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.958895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.958895 (E_RNA) where: Base-Base interactions energy: -488.231 where: short stacking energy: -204.478 Base-Backbone interact. energy: -0.716 local terms energy: -233.011645 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -61.966 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: 479 Temperature: 1.100000 Total energy: -677.256271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.256271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.256271 (E_RNA) where: Base-Base interactions energy: -457.634 where: short stacking energy: -191.232 Base-Backbone interact. energy: -0.516 local terms energy: -219.106567 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -57.445 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -506.665293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665293 (E_RNA) where: Base-Base interactions energy: -335.453 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.170 local terms energy: -171.042476 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -39.348 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -470.835008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.835008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.835008 (E_RNA) where: Base-Base interactions energy: -298.771 where: short stacking energy: -134.658 Base-Backbone interact. energy: -2.683 local terms energy: -169.381016 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -24.320 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: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -327.074427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.074427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.074427 (E_RNA) where: Base-Base interactions energy: -183.890 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.011 local terms energy: -143.173352 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -17.328 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -250.919271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.919271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.919271 (E_RNA) where: Base-Base interactions energy: -131.418 where: short stacking energy: -81.455 Base-Backbone interact. energy: -0.325 local terms energy: -119.176726 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -6.650 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: 479 Temperature: 1.350000 Total energy: -210.167028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.167028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.167028 (E_RNA) where: Base-Base interactions energy: -81.794 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.664 local terms energy: -127.709180 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: 1.041 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -783.946099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.946099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.946099 (E_RNA) where: Base-Base interactions energy: -540.205 where: short stacking energy: -228.514 Base-Backbone interact. energy: -0.834 local terms energy: -242.907076 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -66.545 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -754.000440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.000440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.000440 (E_RNA) where: Base-Base interactions energy: -531.572 where: short stacking energy: -221.859 Base-Backbone interact. energy: 0.751 local terms energy: -223.179421 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -63.744 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -736.787909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.787909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.787909 (E_RNA) where: Base-Base interactions energy: -509.058 where: short stacking energy: -221.958 Base-Backbone interact. energy: 0.644 local terms energy: -228.373205 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -64.315 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -703.498773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.498773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.498773 (E_RNA) where: Base-Base interactions energy: -468.505 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.109 local terms energy: -234.883931 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -63.100 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -670.083200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.083200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.083200 (E_RNA) where: Base-Base interactions energy: -448.059 where: short stacking energy: -198.580 Base-Backbone interact. energy: -1.410 local terms energy: -220.613971 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -58.399 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -528.559467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.559467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.559467 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -157.147 Base-Backbone interact. energy: -1.945 local terms energy: -189.862691 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -35.608 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -454.104551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.104551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.104551 (E_RNA) where: Base-Base interactions energy: -274.301 where: short stacking energy: -118.525 Base-Backbone interact. energy: 0.150 local terms energy: -179.953543 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -20.079 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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -320.566189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.566189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.566189 (E_RNA) where: Base-Base interactions energy: -164.430 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.533 local terms energy: -155.603595 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -14.526 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: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -210.043953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.043953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.043953 (E_RNA) where: Base-Base interactions energy: -67.848 where: short stacking energy: -61.506 Base-Backbone interact. energy: 0.233 local terms energy: -142.429128 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -2.153 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -223.085452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.085452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.085452 (E_RNA) where: Base-Base interactions energy: -99.371 where: short stacking energy: -58.538 Base-Backbone interact. energy: 3.792 local terms energy: -127.507057 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: 5.626 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -807.995456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.995456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.995456 (E_RNA) where: Base-Base interactions energy: -565.793 where: short stacking energy: -237.069 Base-Backbone interact. energy: -0.873 local terms energy: -241.328511 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -70.261 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -764.678053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.678053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.678053 (E_RNA) where: Base-Base interactions energy: -542.643 where: short stacking energy: -242.265 Base-Backbone interact. energy: -1.657 local terms energy: -220.378139 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -64.137 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -724.627999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.627999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.627999 (E_RNA) where: Base-Base interactions energy: -496.836 where: short stacking energy: -215.053 Base-Backbone interact. energy: -0.410 local terms energy: -227.381994 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -65.171 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: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -702.837939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.837939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.837939 (E_RNA) where: Base-Base interactions energy: -479.205 where: short stacking energy: -221.083 Base-Backbone interact. energy: -0.871 local terms energy: -222.761022 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -60.807 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: 481 Temperature: 1.100000 Total energy: -666.347437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.347437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.347437 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -195.374 Base-Backbone interact. energy: 0.148 local terms energy: -222.567139 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -58.645 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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -498.323503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.323503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.323503 (E_RNA) where: Base-Base interactions energy: -326.122 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.871 local terms energy: -173.072075 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -31.367 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -508.436243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.436243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.436243 (E_RNA) where: Base-Base interactions energy: -325.429 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.701 local terms energy: -182.305932 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -33.674 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: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -312.896190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.896190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.896190 (E_RNA) where: Base-Base interactions energy: -157.866 where: short stacking energy: -91.481 Base-Backbone interact. energy: 1.576 local terms energy: -156.605721 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -11.142 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: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -230.210307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.210307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.210307 (E_RNA) where: Base-Base interactions energy: -78.015 where: short stacking energy: -73.209 Base-Backbone interact. energy: 1.058 local terms energy: -153.253309 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -9.407 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -203.718282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.718282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.718282 (E_RNA) where: Base-Base interactions energy: -86.440 where: short stacking energy: -51.974 Base-Backbone interact. energy: -1.320 local terms energy: -115.958351 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: 4.469 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: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -796.141558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.141558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.141558 (E_RNA) where: Base-Base interactions energy: -542.830 where: short stacking energy: -241.824 Base-Backbone interact. energy: -0.215 local terms energy: -253.096961 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -68.592 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: 482 Temperature: 0.950000 Total energy: -764.145931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.145931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.145931 (E_RNA) where: Base-Base interactions energy: -525.599 where: short stacking energy: -216.173 Base-Backbone interact. energy: -0.549 local terms energy: -237.998060 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -66.551 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -751.697048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.697048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.697048 (E_RNA) where: Base-Base interactions energy: -522.882 where: short stacking energy: -227.249 Base-Backbone interact. energy: -1.072 local terms energy: -227.742756 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -64.592 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: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -713.844417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.844417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.844417 (E_RNA) where: Base-Base interactions energy: -477.048 where: short stacking energy: -215.644 Base-Backbone interact. energy: -1.028 local terms energy: -235.769225 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -65.291 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -683.733794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.733794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.733794 (E_RNA) where: Base-Base interactions energy: -470.096 where: short stacking energy: -207.356 Base-Backbone interact. energy: -1.082 local terms energy: -212.555878 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -62.300 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: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -492.188821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.188821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.188821 (E_RNA) where: Base-Base interactions energy: -329.526 where: short stacking energy: -150.536 Base-Backbone interact. energy: 4.199 local terms energy: -166.861951 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -32.171 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -539.348956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348956 (E_RNA) where: Base-Base interactions energy: -337.803 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.448 local terms energy: -201.097813 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -44.547 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: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -342.665055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.665055 (E_RNA) where: Base-Base interactions energy: -195.565 where: short stacking energy: -104.144 Base-Backbone interact. energy: -0.935 local terms energy: -146.164956 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -232.065962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.065962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.065962 (E_RNA) where: Base-Base interactions energy: -98.844 where: short stacking energy: -69.481 Base-Backbone interact. energy: 0.380 local terms energy: -133.602803 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: 5.377 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: 482 Temperature: 1.350000 Total energy: -204.107335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.107335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.107335 (E_RNA) where: Base-Base interactions energy: -73.635 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.963 local terms energy: -129.509376 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -0.768 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -801.966439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.966439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.966439 (E_RNA) where: Base-Base interactions energy: -557.686 where: short stacking energy: -242.179 Base-Backbone interact. energy: -0.624 local terms energy: -243.656406 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -69.585 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: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -760.924946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.924946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.924946 (E_RNA) where: Base-Base interactions energy: -517.945 where: short stacking energy: -220.007 Base-Backbone interact. energy: -0.154 local terms energy: -242.825961 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -67.113 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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -735.307683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.307683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.307683 (E_RNA) where: Base-Base interactions energy: -506.959 where: short stacking energy: -215.376 Base-Backbone interact. energy: -0.184 local terms energy: -228.164127 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -67.659 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -693.275621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.275621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.275621 (E_RNA) where: Base-Base interactions energy: -486.029 where: short stacking energy: -192.944 Base-Backbone interact. energy: -2.232 local terms energy: -205.013905 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -57.329 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -682.374766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.374766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.374766 (E_RNA) where: Base-Base interactions energy: -458.976 where: short stacking energy: -187.774 Base-Backbone interact. energy: -0.689 local terms energy: -222.709520 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -60.563 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: 483 Temperature: 1.150000 Total energy: -514.174708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.174708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174708 (E_RNA) where: Base-Base interactions energy: -327.653 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.105 local terms energy: -186.416839 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -472.980986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.980986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.980986 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -133.847 Base-Backbone interact. energy: 0.662 local terms energy: -175.570098 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -27.658 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: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -356.969828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.969828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.969828 (E_RNA) where: Base-Base interactions energy: -209.010 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.683 local terms energy: -147.276990 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -11.489 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -275.211750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.211750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.211750 (E_RNA) where: Base-Base interactions energy: -143.909 where: short stacking energy: -85.820 Base-Backbone interact. energy: 2.849 local terms energy: -134.151630 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -6.227 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -236.380144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.380144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.380144 (E_RNA) where: Base-Base interactions energy: -109.723 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.537 local terms energy: -126.120625 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -15.858 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: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -788.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.612623 (E_RNA) where: Base-Base interactions energy: -534.026 where: short stacking energy: -237.433 Base-Backbone interact. energy: 0.250 local terms energy: -254.837475 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -67.384 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: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -779.258691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.258691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.258691 (E_RNA) where: Base-Base interactions energy: -543.174 where: short stacking energy: -234.057 Base-Backbone interact. energy: 0.278 local terms energy: -236.362974 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -33.487 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -725.810222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.810222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.810222 (E_RNA) where: Base-Base interactions energy: -490.010 where: short stacking energy: -223.157 Base-Backbone interact. energy: -0.427 local terms energy: -235.373601 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -61.052 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -725.523478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.523478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.523478 (E_RNA) where: Base-Base interactions energy: -489.983 where: short stacking energy: -217.879 Base-Backbone interact. energy: -0.463 local terms energy: -235.076890 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -66.132 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: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -701.834850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.834850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.834850 (E_RNA) where: Base-Base interactions energy: -486.771 where: short stacking energy: -200.969 Base-Backbone interact. energy: 2.879 local terms energy: -217.943062 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -60.420 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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -543.661770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661770 (E_RNA) where: Base-Base interactions energy: -347.333 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.737 local terms energy: -195.592190 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -34.822 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: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -487.604510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.604510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.604510 (E_RNA) where: Base-Base interactions energy: -327.511 where: short stacking energy: -150.080 Base-Backbone interact. energy: -2.211 local terms energy: -157.882450 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -18.371 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -368.095560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.095560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.095560 (E_RNA) where: Base-Base interactions energy: -207.316 where: short stacking energy: -103.609 Base-Backbone interact. energy: -0.850 local terms energy: -159.929639 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -24.193 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: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -215.008002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.008002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.008002 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.541 local terms energy: -132.627145 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: 4.174 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: 484 Temperature: 1.350000 Total energy: -229.452892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.452892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.452892 (E_RNA) where: Base-Base interactions energy: -111.003 where: short stacking energy: -78.488 Base-Backbone interact. energy: 0.165 local terms energy: -118.615317 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: 3.296 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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -801.835536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.835536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.835536 (E_RNA) where: Base-Base interactions energy: -555.072 where: short stacking energy: -242.387 Base-Backbone interact. energy: -0.523 local terms energy: -246.240293 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -69.415 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -770.148580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.148580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.148580 (E_RNA) where: Base-Base interactions energy: -528.307 where: short stacking energy: -236.437 Base-Backbone interact. energy: -0.879 local terms energy: -240.962458 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -64.428 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: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -713.819039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.819039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.819039 (E_RNA) where: Base-Base interactions energy: -487.290 where: short stacking energy: -209.688 Base-Backbone interact. energy: -2.536 local terms energy: -223.993495 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -60.000 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -697.862639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.862639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.862639 (E_RNA) where: Base-Base interactions energy: -467.677 where: short stacking energy: -205.306 Base-Backbone interact. energy: -0.768 local terms energy: -229.417916 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -62.381 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: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -693.924878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.924878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.924878 (E_RNA) where: Base-Base interactions energy: -460.383 where: short stacking energy: -199.567 Base-Backbone interact. energy: -1.025 local terms energy: -232.516804 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -65.011 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: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -504.579499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.579499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579499 (E_RNA) where: Base-Base interactions energy: -334.661 where: short stacking energy: -142.640 Base-Backbone interact. energy: 0.277 local terms energy: -170.196119 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -30.461 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -490.533362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.533362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.533362 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -141.806 Base-Backbone interact. energy: 0.011 local terms energy: -185.398499 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -33.457 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: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -346.171072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.171072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.171072 (E_RNA) where: Base-Base interactions energy: -196.155 where: short stacking energy: -99.429 Base-Backbone interact. energy: 1.312 local terms energy: -151.328424 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -15.572 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: 485 Temperature: 1.300000 Total energy: -215.228286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.228286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.228286 (E_RNA) where: Base-Base interactions energy: -71.465 where: short stacking energy: -65.908 Base-Backbone interact. energy: -0.016 local terms energy: -143.746549 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -4.207 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: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -191.390912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.390912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.390912 (E_RNA) where: Base-Base interactions energy: -71.401 where: short stacking energy: -58.600 Base-Backbone interact. energy: -1.567 local terms energy: -118.422616 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: 4.024 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -779.373683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.373683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.373683 (E_RNA) where: Base-Base interactions energy: -528.332 where: short stacking energy: -223.751 Base-Backbone interact. energy: -1.842 local terms energy: -249.199672 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -66.166 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -767.420386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.420386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.420386 (E_RNA) where: Base-Base interactions energy: -512.053 where: short stacking energy: -229.042 Base-Backbone interact. energy: -0.104 local terms energy: -255.262822 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -66.781 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -718.350511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.350511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.350511 (E_RNA) where: Base-Base interactions energy: -507.490 where: short stacking energy: -205.926 Base-Backbone interact. energy: -0.673 local terms energy: -210.187582 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -52.954 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: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -674.256736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.256736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.256736 (E_RNA) where: Base-Base interactions energy: -452.534 where: short stacking energy: -214.897 Base-Backbone interact. energy: -1.545 local terms energy: -220.177148 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -63.366 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -712.126115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.126115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.126115 (E_RNA) where: Base-Base interactions energy: -478.742 where: short stacking energy: -218.771 Base-Backbone interact. energy: -0.490 local terms energy: -232.893644 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -67.135 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: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -529.704636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.704636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.704636 (E_RNA) where: Base-Base interactions energy: -329.767 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.367 local terms energy: -199.570531 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -46.323 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: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -508.786013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.786013 (E_RNA) where: Base-Base interactions energy: -328.462 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.745 local terms energy: -179.579528 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -35.403 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -333.670277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.670277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.670277 (E_RNA) where: Base-Base interactions energy: -190.147 where: short stacking energy: -100.936 Base-Backbone interact. energy: -0.722 local terms energy: -142.801830 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -11.003 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -262.868606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.868606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.868606 (E_RNA) where: Base-Base interactions energy: -128.574 where: short stacking energy: -80.895 Base-Backbone interact. energy: 0.323 local terms energy: -134.617227 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -5.607 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -218.505065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.505065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.505065 (E_RNA) where: Base-Base interactions energy: -89.430 where: short stacking energy: -63.534 Base-Backbone interact. energy: -0.938 local terms energy: -128.136736 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: 0.918 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: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -789.320984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.320984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.320984 (E_RNA) where: Base-Base interactions energy: -538.417 where: short stacking energy: -244.328 Base-Backbone interact. energy: -0.637 local terms energy: -250.267155 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -68.700 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: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -764.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.331186 (E_RNA) where: Base-Base interactions energy: -516.866 where: short stacking energy: -235.051 Base-Backbone interact. energy: -0.238 local terms energy: -247.227443 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -71.666 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -720.420584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.420584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.420584 (E_RNA) where: Base-Base interactions energy: -483.845 where: short stacking energy: -196.547 Base-Backbone interact. energy: -1.145 local terms energy: -235.431051 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -62.154 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: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -730.371529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.371529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.371529 (E_RNA) where: Base-Base interactions energy: -488.360 where: short stacking energy: -217.759 Base-Backbone interact. energy: -1.407 local terms energy: -240.604374 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -68.416 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: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -670.285224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.285224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.285224 (E_RNA) where: Base-Base interactions energy: -448.329 where: short stacking energy: -211.080 Base-Backbone interact. energy: -0.775 local terms energy: -221.181091 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -63.647 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: 487 Temperature: 1.150000 Total energy: -540.804862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.804862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.804862 (E_RNA) where: Base-Base interactions energy: -344.888 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.333 local terms energy: -195.583426 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -42.681 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: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -490.919422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.919422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.919422 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -150.434 Base-Backbone interact. energy: 0.733 local terms energy: -183.240942 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -34.549 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: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -326.583208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.583208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.583208 (E_RNA) where: Base-Base interactions energy: -176.140 where: short stacking energy: -104.387 Base-Backbone interact. energy: 0.083 local terms energy: -150.526466 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -17.994 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: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -280.854372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.854372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.854372 (E_RNA) where: Base-Base interactions energy: -136.905 where: short stacking energy: -78.930 Base-Backbone interact. energy: 5.644 local terms energy: -149.593560 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -20.102 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: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -196.576833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.576833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.576833 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -56.539 Base-Backbone interact. energy: -0.477 local terms energy: -129.002925 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -2.963 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -789.213225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.213225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.213225 (E_RNA) where: Base-Base interactions energy: -549.888 where: short stacking energy: -240.075 Base-Backbone interact. energy: 1.744 local terms energy: -241.069529 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -66.147 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: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -774.093049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.093049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.093049 (E_RNA) where: Base-Base interactions energy: -531.565 where: short stacking energy: -221.870 Base-Backbone interact. energy: -0.518 local terms energy: -242.010379 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -64.031 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: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -738.480558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.480558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.480558 (E_RNA) where: Base-Base interactions energy: -507.975 where: short stacking energy: -218.234 Base-Backbone interact. energy: -1.673 local terms energy: -228.832647 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -60.550 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -698.439938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.439938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.439938 (E_RNA) where: Base-Base interactions energy: -457.302 where: short stacking energy: -217.992 Base-Backbone interact. energy: -2.799 local terms energy: -238.338671 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -67.435 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: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -666.311046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.311046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.311046 (E_RNA) where: Base-Base interactions energy: -453.651 where: short stacking energy: -202.148 Base-Backbone interact. energy: -1.686 local terms energy: -210.974948 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -56.159 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: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -537.229449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229449 (E_RNA) where: Base-Base interactions energy: -351.060 where: short stacking energy: -162.919 Base-Backbone interact. energy: -1.762 local terms energy: -184.408042 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -34.733 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: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -457.576916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.576916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.576916 (E_RNA) where: Base-Base interactions energy: -279.310 where: short stacking energy: -135.748 Base-Backbone interact. energy: 0.833 local terms energy: -179.100388 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -30.415 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -352.091399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.091399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.091399 (E_RNA) where: Base-Base interactions energy: -181.331 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.596 local terms energy: -170.165018 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -23.176 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -287.167455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.167455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.167455 (E_RNA) where: Base-Base interactions energy: -128.680 where: short stacking energy: -55.560 Base-Backbone interact. energy: 3.542 local terms energy: -162.030162 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -11.147 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: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -222.630203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.630203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.630203 (E_RNA) where: Base-Base interactions energy: -103.099 where: short stacking energy: -69.913 Base-Backbone interact. energy: 0.148 local terms energy: -119.679337 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: 1.622 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: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -770.002597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.002597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.002597 (E_RNA) where: Base-Base interactions energy: -526.313 where: short stacking energy: -213.990 Base-Backbone interact. energy: -1.537 local terms energy: -242.152053 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -61.562 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -778.779199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.779199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.779199 (E_RNA) where: Base-Base interactions energy: -537.150 where: short stacking energy: -227.366 Base-Backbone interact. energy: -0.447 local terms energy: -241.182411 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -29.360 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: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -730.323743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.323743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.323743 (E_RNA) where: Base-Base interactions energy: -482.276 where: short stacking energy: -207.212 Base-Backbone interact. energy: -0.414 local terms energy: -247.633924 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -63.667 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -698.443400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.443400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.443400 (E_RNA) where: Base-Base interactions energy: -477.315 where: short stacking energy: -218.792 Base-Backbone interact. energy: -0.317 local terms energy: -220.810774 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -54.745 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -683.594006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.594006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.594006 (E_RNA) where: Base-Base interactions energy: -447.017 where: short stacking energy: -194.474 Base-Backbone interact. energy: -0.692 local terms energy: -235.884583 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -64.822 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: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -551.022506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022506 (E_RNA) where: Base-Base interactions energy: -366.472 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.550 local terms energy: -184.000387 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -39.620 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -529.509342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.509342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.509342 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.672 local terms energy: -190.028849 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.000 (S_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: 489 Temperature: 1.250000 Total energy: -353.394275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.394275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.394275 (E_RNA) where: Base-Base interactions energy: -200.414 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.787 local terms energy: -152.193355 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -12.031 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: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -302.491875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491875 (E_RNA) where: Base-Base interactions energy: -161.834 where: short stacking energy: -84.656 Base-Backbone interact. energy: -1.004 local terms energy: -139.654089 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -7.662 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -193.907237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.907237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.907237 (E_RNA) where: Base-Base interactions energy: -70.530 where: short stacking energy: -59.337 Base-Backbone interact. energy: 2.860 local terms energy: -126.236849 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -22.094 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -781.336104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.336104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.336104 (E_RNA) where: Base-Base interactions energy: -534.384 where: short stacking energy: -224.276 Base-Backbone interact. energy: -0.795 local terms energy: -246.157288 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -68.589 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -764.605697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.605697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.605697 (E_RNA) where: Base-Base interactions energy: -541.617 where: short stacking energy: -236.479 Base-Backbone interact. energy: -0.976 local terms energy: -222.012945 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -63.300 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: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -726.506422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.506422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.506422 (E_RNA) where: Base-Base interactions energy: -489.505 where: short stacking energy: -222.156 Base-Backbone interact. energy: -1.746 local terms energy: -235.255617 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -694.909830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.909830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.909830 (E_RNA) where: Base-Base interactions energy: -499.717 where: short stacking energy: -212.398 Base-Backbone interact. energy: -1.782 local terms energy: -193.410641 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -26.427 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -640.628627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.628627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.628627 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -176.817 Base-Backbone interact. energy: -2.105 local terms energy: -207.713384 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -48.881 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: 490 Temperature: 1.150000 Total energy: -547.239133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.239133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.239133 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.863 local terms energy: -195.265833 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -498.541552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.541552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541552 (E_RNA) where: Base-Base interactions energy: -314.673 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.178 local terms energy: -183.690257 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -44.835 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -356.192736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.192736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.192736 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -102.723 Base-Backbone interact. energy: 0.211 local terms energy: -151.106365 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -14.648 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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -301.998214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.998214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.998214 (E_RNA) where: Base-Base interactions energy: -174.056 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.263 local terms energy: -127.679202 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -11.627 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: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -200.956433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.956433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.956433 (E_RNA) where: Base-Base interactions energy: -87.615 where: short stacking energy: -78.864 Base-Backbone interact. energy: 2.518 local terms energy: -115.859221 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -3.878 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: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -796.977535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.977535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.977535 (E_RNA) where: Base-Base interactions energy: -552.981 where: short stacking energy: -221.560 Base-Backbone interact. energy: -2.270 local terms energy: -241.726307 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -67.669 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -779.491916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.491916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.491916 (E_RNA) where: Base-Base interactions energy: -536.817 where: short stacking energy: -225.321 Base-Backbone interact. energy: 0.233 local terms energy: -242.907951 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -33.304 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -738.996529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.996529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.996529 (E_RNA) where: Base-Base interactions energy: -490.978 where: short stacking energy: -225.774 Base-Backbone interact. energy: 0.397 local terms energy: -248.415325 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -65.120 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: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -692.798699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.798699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.798699 (E_RNA) where: Base-Base interactions energy: -482.154 where: short stacking energy: -211.672 Base-Backbone interact. energy: -0.860 local terms energy: -209.785069 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -58.855 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: 491 Temperature: 1.100000 Total energy: -642.779316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.779316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.779316 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -203.589 Base-Backbone interact. energy: -1.349 local terms energy: -213.634560 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -59.469 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: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -572.196884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.196884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196884 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -169.185 Base-Backbone interact. energy: -1.221 local terms energy: -190.347357 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -40.994 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: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -528.619041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.619041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.619041 (E_RNA) where: Base-Base interactions energy: -328.035 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.088 local terms energy: -200.495974 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -39.596 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -364.159092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.159092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.159092 (E_RNA) where: Base-Base interactions energy: -203.953 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.235 local terms energy: -159.971246 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -11.960 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: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -291.027442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.027442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.027442 (E_RNA) where: Base-Base interactions energy: -160.886 where: short stacking energy: -104.034 Base-Backbone interact. energy: -0.587 local terms energy: -129.554803 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -15.031 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: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -210.785845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.785845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.785845 (E_RNA) where: Base-Base interactions energy: -84.591 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.582 local terms energy: -125.612124 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: 6.284 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -768.345476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.345476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.345476 (E_RNA) where: Base-Base interactions energy: -522.341 where: short stacking energy: -206.730 Base-Backbone interact. energy: -1.673 local terms energy: -244.331444 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -62.687 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -770.894555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.894555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.894555 (E_RNA) where: Base-Base interactions energy: -534.481 where: short stacking energy: -222.289 Base-Backbone interact. energy: -1.472 local terms energy: -234.942264 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -61.801 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -714.115054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.115054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.115054 (E_RNA) where: Base-Base interactions energy: -490.193 where: short stacking energy: -216.751 Base-Backbone interact. energy: -0.902 local terms energy: -223.020826 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -60.127 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: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -689.559413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.559413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.559413 (E_RNA) where: Base-Base interactions energy: -461.520 where: short stacking energy: -204.655 Base-Backbone interact. energy: -0.951 local terms energy: -227.088094 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -66.362 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -672.325700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.325700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.325700 (E_RNA) where: Base-Base interactions energy: -462.770 where: short stacking energy: -208.889 Base-Backbone interact. energy: 1.382 local terms energy: -210.937503 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -56.847 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: 492 Temperature: 1.150000 Total energy: -566.385577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.385577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385577 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.615 local terms energy: -207.976431 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -45.763 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: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -514.405244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.405244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.405244 (E_RNA) where: Base-Base interactions energy: -312.980 where: short stacking energy: -134.181 Base-Backbone interact. energy: -1.268 local terms energy: -200.157552 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -38.450 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: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -375.444148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.444148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.444148 (E_RNA) where: Base-Base interactions energy: -224.147 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.115 local terms energy: -151.182289 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -15.170 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -230.509623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509623 (E_RNA) where: Base-Base interactions energy: -105.639 where: short stacking energy: -69.892 Base-Backbone interact. energy: -0.841 local terms energy: -124.029036 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: 7.660 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: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -260.140555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.140555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.140555 (E_RNA) where: Base-Base interactions energy: -133.481 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.104 local terms energy: -126.554708 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -7.079 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -773.858582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.858582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.858582 (E_RNA) where: Base-Base interactions energy: -538.177 where: short stacking energy: -220.878 Base-Backbone interact. energy: -0.173 local terms energy: -235.508606 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -68.310 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: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -765.111877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.111877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.111877 (E_RNA) where: Base-Base interactions energy: -515.010 where: short stacking energy: -210.402 Base-Backbone interact. energy: 0.839 local terms energy: -250.940816 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -36.300 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -737.509800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.509800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.509800 (E_RNA) where: Base-Base interactions energy: -501.205 where: short stacking energy: -224.414 Base-Backbone interact. energy: 0.134 local terms energy: -236.438355 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -68.950 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: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -706.285053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.285053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.285053 (E_RNA) where: Base-Base interactions energy: -480.790 where: short stacking energy: -183.268 Base-Backbone interact. energy: -1.606 local terms energy: -223.888847 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -62.180 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: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -648.197811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.197811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.197811 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -185.738 Base-Backbone interact. energy: -2.343 local terms energy: -207.416603 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -50.334 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: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -573.224267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224267 (E_RNA) where: Base-Base interactions energy: -376.733 where: short stacking energy: -168.056 Base-Backbone interact. energy: -1.819 local terms energy: -194.672783 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -43.328 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: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -457.597421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.597421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.597421 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.673 local terms energy: -169.239427 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -30.419 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -382.440608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.440608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.440608 (E_RNA) where: Base-Base interactions energy: -218.582 where: short stacking energy: -110.027 Base-Backbone interact. energy: -0.541 local terms energy: -163.317379 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -14.062 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: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -215.612248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.612248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.612248 (E_RNA) where: Base-Base interactions energy: -85.574 where: short stacking energy: -66.929 Base-Backbone interact. energy: 1.995 local terms energy: -132.032808 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -0.571 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: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -243.238729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.238729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.238729 (E_RNA) where: Base-Base interactions energy: -111.090 where: short stacking energy: -80.079 Base-Backbone interact. energy: -0.134 local terms energy: -132.014872 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -1.469 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: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -793.760340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.760340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.760340 (E_RNA) where: Base-Base interactions energy: -543.851 where: short stacking energy: -232.437 Base-Backbone interact. energy: -0.610 local terms energy: -249.298587 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -67.036 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -747.979912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.979912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.979912 (E_RNA) where: Base-Base interactions energy: -501.964 where: short stacking energy: -222.434 Base-Backbone interact. energy: -0.526 local terms energy: -245.490143 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -67.303 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: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -717.651988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.651988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.651988 (E_RNA) where: Base-Base interactions energy: -485.301 where: short stacking energy: -223.657 Base-Backbone interact. energy: -0.957 local terms energy: -231.394006 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -68.289 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: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -686.456172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.456172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.456172 (E_RNA) where: Base-Base interactions energy: -452.812 where: short stacking energy: -188.833 Base-Backbone interact. energy: -0.063 local terms energy: -233.581023 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -62.557 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -632.026654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.026654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.026654 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -170.156 Base-Backbone interact. energy: -1.037 local terms energy: -205.184174 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -45.311 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: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -557.850541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850541 (E_RNA) where: Base-Base interactions energy: -366.405 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.090 local terms energy: -191.356061 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -42.517 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -512.088653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.088653 (E_RNA) where: Base-Base interactions energy: -330.005 where: short stacking energy: -153.322 Base-Backbone interact. energy: 0.152 local terms energy: -182.235905 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -29.797 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: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -331.089473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089473 (E_RNA) where: Base-Base interactions energy: -172.805 where: short stacking energy: -86.943 Base-Backbone interact. energy: -1.084 local terms energy: -157.200600 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -13.286 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: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -220.614591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.614591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.614591 (E_RNA) where: Base-Base interactions energy: -91.335 where: short stacking energy: -62.502 Base-Backbone interact. energy: -0.366 local terms energy: -128.913284 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -0.042 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: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -213.272397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.272397 (E_RNA) where: Base-Base interactions energy: -93.940 where: short stacking energy: -71.717 Base-Backbone interact. energy: -0.881 local terms energy: -118.451319 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -17.759 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: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -792.595141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.595141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.595141 (E_RNA) where: Base-Base interactions energy: -550.306 where: short stacking energy: -217.655 Base-Backbone interact. energy: -1.026 local terms energy: -241.262472 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -64.926 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -756.767185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.767185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.767185 (E_RNA) where: Base-Base interactions energy: -514.484 where: short stacking energy: -227.096 Base-Backbone interact. energy: -0.517 local terms energy: -241.766121 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -73.527 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: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -709.914221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.914221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.914221 (E_RNA) where: Base-Base interactions energy: -471.807 where: short stacking energy: -207.583 Base-Backbone interact. energy: -1.368 local terms energy: -236.739231 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -67.078 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: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -677.005246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.005246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.005246 (E_RNA) where: Base-Base interactions energy: -457.835 where: short stacking energy: -212.538 Base-Backbone interact. energy: -0.650 local terms energy: -218.519588 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -62.707 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: 495 Temperature: 1.100000 Total energy: -644.003065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.003065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.003065 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -181.300 Base-Backbone interact. energy: -1.544 local terms energy: -203.564053 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -51.935 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: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -588.631142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631142 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -187.818 Base-Backbone interact. energy: -1.061 local terms energy: -189.489820 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -45.638 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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -455.802357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.802357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.802357 (E_RNA) where: Base-Base interactions energy: -267.314 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.100 local terms energy: -188.388497 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -32.143 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -337.271342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.271342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.271342 (E_RNA) where: Base-Base interactions energy: -182.755 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.907 local terms energy: -153.608593 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -3.756 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: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -218.897904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.897904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.897904 (E_RNA) where: Base-Base interactions energy: -80.699 where: short stacking energy: -73.790 Base-Backbone interact. energy: 2.739 local terms energy: -140.938078 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -5.902 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -198.866649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.866649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.866649 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -51.941 Base-Backbone interact. energy: 1.449 local terms energy: -129.721223 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: 7.152 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: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -799.666583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.666583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.666583 (E_RNA) where: Base-Base interactions energy: -543.788 where: short stacking energy: -227.167 Base-Backbone interact. energy: -1.349 local terms energy: -254.529971 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -64.694 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -784.209386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.209386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.209386 (E_RNA) where: Base-Base interactions energy: -533.725 where: short stacking energy: -234.793 Base-Backbone interact. energy: -0.067 local terms energy: -250.416641 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -68.468 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -719.597969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.597969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.597969 (E_RNA) where: Base-Base interactions energy: -475.276 where: short stacking energy: -210.963 Base-Backbone interact. energy: -0.898 local terms energy: -243.423945 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -67.920 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -677.193575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.193575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.193575 (E_RNA) where: Base-Base interactions energy: -451.907 where: short stacking energy: -190.180 Base-Backbone interact. energy: -0.620 local terms energy: -224.666564 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -60.547 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -686.914508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.914508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.914508 (E_RNA) where: Base-Base interactions energy: -461.195 where: short stacking energy: -203.070 Base-Backbone interact. energy: -1.052 local terms energy: -224.667940 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -56.532 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -559.517376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.517376 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -150.880 Base-Backbone interact. energy: 0.546 local terms energy: -187.467627 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -39.523 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: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -450.089655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.089655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.089655 (E_RNA) where: Base-Base interactions energy: -290.420 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.855 local terms energy: -158.815206 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -14.840 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: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -374.917409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.917409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.917409 (E_RNA) where: Base-Base interactions energy: -224.184 where: short stacking energy: -104.932 Base-Backbone interact. energy: -1.382 local terms energy: -149.351174 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -10.387 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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -256.573582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573582 (E_RNA) where: Base-Base interactions energy: -122.245 where: short stacking energy: -80.528 Base-Backbone interact. energy: 0.641 local terms energy: -134.969213 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -15.839 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: 496 Temperature: 1.350000 Total energy: -184.870278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.870278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.870278 (E_RNA) where: Base-Base interactions energy: -64.096 where: short stacking energy: -49.476 Base-Backbone interact. energy: 0.951 local terms energy: -121.725487 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -0.288 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: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -793.953672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.953672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.953672 (E_RNA) where: Base-Base interactions energy: -562.802 where: short stacking energy: -239.270 Base-Backbone interact. energy: -0.920 local terms energy: -230.232438 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -68.804 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: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -770.338769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.338769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.338769 (E_RNA) where: Base-Base interactions energy: -522.164 where: short stacking energy: -223.635 Base-Backbone interact. energy: -0.213 local terms energy: -247.961839 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -70.162 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: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -722.858314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.858314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.858314 (E_RNA) where: Base-Base interactions energy: -496.767 where: short stacking energy: -208.199 Base-Backbone interact. energy: -1.926 local terms energy: -224.165533 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -64.735 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: 497 Temperature: 1.050000 Total energy: -702.459330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.459330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.459330 (E_RNA) where: Base-Base interactions energy: -482.148 where: short stacking energy: -205.153 Base-Backbone interact. energy: -1.957 local terms energy: -218.354219 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -58.468 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: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -668.728438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.728438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.728438 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -181.091 Base-Backbone interact. energy: -0.374 local terms energy: -235.680554 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -54.478 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: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -520.968163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.968163 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -151.287 Base-Backbone interact. energy: -1.669 local terms energy: -191.322051 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -31.488 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: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -472.308061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.308061 (E_RNA) where: Base-Base interactions energy: -276.635 where: short stacking energy: -131.509 Base-Backbone interact. energy: -1.064 local terms energy: -194.608497 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -34.742 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: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -359.530945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.530945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.530945 (E_RNA) where: Base-Base interactions energy: -207.504 where: short stacking energy: -108.136 Base-Backbone interact. energy: -0.556 local terms energy: -151.470808 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -21.750 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: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -247.769766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.769766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.769766 (E_RNA) where: Base-Base interactions energy: -111.239 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.186 local terms energy: -136.344650 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -3.703 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -203.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.603068 (E_RNA) where: Base-Base interactions energy: -73.289 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.375 local terms energy: -129.939425 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.559 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: 498 Temperature: 0.900000 Total energy: -790.432566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.432566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.432566 (E_RNA) where: Base-Base interactions energy: -545.948 where: short stacking energy: -227.449 Base-Backbone interact. energy: -1.311 local terms energy: -243.173285 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -66.186 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: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -765.556977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.556977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.556977 (E_RNA) where: Base-Base interactions energy: -524.969 where: short stacking energy: -232.588 Base-Backbone interact. energy: -0.689 local terms energy: -239.899001 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -70.482 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: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -744.414301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.414301 (E_RNA) where: Base-Base interactions energy: -495.964 where: short stacking energy: -202.752 Base-Backbone interact. energy: -1.096 local terms energy: -247.355071 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -68.317 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -695.377077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.377077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.377077 (E_RNA) where: Base-Base interactions energy: -475.902 where: short stacking energy: -202.948 Base-Backbone interact. energy: -0.954 local terms energy: -218.521194 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -56.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -679.773834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.773834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.773834 (E_RNA) where: Base-Base interactions energy: -460.030 where: short stacking energy: -205.453 Base-Backbone interact. energy: -0.455 local terms energy: -219.288186 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -64.950 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: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -535.095376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.095376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.095376 (E_RNA) where: Base-Base interactions energy: -343.820 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.629 local terms energy: -190.647109 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -45.075 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: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -443.010563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.010563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.010563 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.897 local terms energy: -170.799172 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -22.520 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: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -352.584623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.584623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.584623 (E_RNA) where: Base-Base interactions energy: -194.024 where: short stacking energy: -106.903 Base-Backbone interact. energy: 0.082 local terms energy: -158.643046 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -12.219 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: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -231.301821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.301821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.301821 (E_RNA) where: Base-Base interactions energy: -85.013 where: short stacking energy: -74.957 Base-Backbone interact. energy: -1.199 local terms energy: -145.090405 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -12.662 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -197.210698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.210698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.210698 (E_RNA) where: Base-Base interactions energy: -72.215 where: short stacking energy: -60.540 Base-Backbone interact. energy: -0.781 local terms energy: -124.215304 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: 1.747 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: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -780.010238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.010238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.010238 (E_RNA) where: Base-Base interactions energy: -547.200 where: short stacking energy: -239.865 Base-Backbone interact. energy: -1.099 local terms energy: -231.711569 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -64.700 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: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -758.472789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.472789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.472789 (E_RNA) where: Base-Base interactions energy: -528.597 where: short stacking energy: -226.600 Base-Backbone interact. energy: -0.377 local terms energy: -229.499195 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -68.741 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -730.396284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.396284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.396284 (E_RNA) where: Base-Base interactions energy: -497.153 where: short stacking energy: -202.326 Base-Backbone interact. energy: 0.683 local terms energy: -233.926157 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -65.215 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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -692.793521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.793521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.793521 (E_RNA) where: Base-Base interactions energy: -488.518 where: short stacking energy: -202.100 Base-Backbone interact. energy: 0.765 local terms energy: -205.040104 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -57.240 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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -679.045795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.045795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.045795 (E_RNA) where: Base-Base interactions energy: -473.825 where: short stacking energy: -206.493 Base-Backbone interact. energy: -0.935 local terms energy: -204.285711 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -63.373 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -549.624052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.624052 (E_RNA) where: Base-Base interactions energy: -351.364 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.633 local terms energy: -197.626094 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -49.074 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: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -501.472250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.472250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.472250 (E_RNA) where: Base-Base interactions energy: -325.835 where: short stacking energy: -152.331 Base-Backbone interact. energy: -1.024 local terms energy: -174.612923 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -35.417 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: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -323.898526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.898526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.898526 (E_RNA) where: Base-Base interactions energy: -182.021 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.535 local terms energy: -141.342590 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -11.008 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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -207.337876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.337876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.337876 (E_RNA) where: Base-Base interactions energy: -62.968 where: short stacking energy: -57.564 Base-Backbone interact. energy: 0.674 local terms energy: -145.044092 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: 3.747 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: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -201.074621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.074621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.074621 (E_RNA) where: Base-Base interactions energy: -56.153 where: short stacking energy: -49.921 Base-Backbone interact. energy: 0.655 local terms energy: -145.576302 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: 1.189 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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -797.944273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.944273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.944273 (E_RNA) where: Base-Base interactions energy: -545.809 where: short stacking energy: -229.064 Base-Backbone interact. energy: -1.305 local terms energy: -250.830131 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -65.387 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: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -769.092546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.092546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.092546 (E_RNA) where: Base-Base interactions energy: -527.634 where: short stacking energy: -229.029 Base-Backbone interact. energy: -0.396 local terms energy: -241.063037 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -67.811 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: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -745.640542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.640542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.640542 (E_RNA) where: Base-Base interactions energy: -519.101 where: short stacking energy: -207.061 Base-Backbone interact. energy: -0.863 local terms energy: -225.676418 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -64.643 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: 500 Temperature: 1.050000 Total energy: -671.093787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.093787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.093787 (E_RNA) where: Base-Base interactions energy: -460.249 where: short stacking energy: -183.741 Base-Backbone interact. energy: -0.985 local terms energy: -209.859121 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -54.566 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: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -682.939193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.939193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.939193 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -196.561 Base-Backbone interact. energy: -0.911 local terms energy: -213.176315 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -58.795 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: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -522.966352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.966352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966352 (E_RNA) where: Base-Base interactions energy: -332.718 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.545 local terms energy: -189.702618 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -34.361 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: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -484.500496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.500496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.500496 (E_RNA) where: Base-Base interactions energy: -315.084 where: short stacking energy: -144.300 Base-Backbone interact. energy: -2.012 local terms energy: -167.404210 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -33.229 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: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -376.026017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.026017 (E_RNA) where: Base-Base interactions energy: -216.060 where: short stacking energy: -106.659 Base-Backbone interact. energy: -1.204 local terms energy: -158.761647 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -12.139 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: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -269.466686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.466686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.466686 (E_RNA) where: Base-Base interactions energy: -120.814 where: short stacking energy: -72.893 Base-Backbone interact. energy: -1.526 local terms energy: -147.126352 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -5.791 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: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -213.175424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.175424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175424 (E_RNA) where: Base-Base interactions energy: -75.993 where: short stacking energy: -61.836 Base-Backbone interact. energy: 1.485 local terms energy: -138.668075 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -9.021 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: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -797.376064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.376064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.376064 (E_RNA) where: Base-Base interactions energy: -553.363 where: short stacking energy: -235.063 Base-Backbone interact. energy: -1.701 local terms energy: -242.311913 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -68.568 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: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -767.823009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.823009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.823009 (E_RNA) where: Base-Base interactions energy: -523.095 where: short stacking energy: -228.943 Base-Backbone interact. energy: -0.686 local terms energy: -244.042221 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -68.978 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -736.007040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.007040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.007040 (E_RNA) where: Base-Base interactions energy: -501.754 where: short stacking energy: -211.357 Base-Backbone interact. energy: -2.127 local terms energy: -232.126171 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -69.045 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: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -716.189673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.189673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.189673 (E_RNA) where: Base-Base interactions energy: -492.215 where: short stacking energy: -201.480 Base-Backbone interact. energy: -1.103 local terms energy: -222.872106 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -59.911 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: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -676.831519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.831519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.831519 (E_RNA) where: Base-Base interactions energy: -458.048 where: short stacking energy: -201.692 Base-Backbone interact. energy: -1.198 local terms energy: -217.585200 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -54.114 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: 501 Temperature: 1.150000 Total energy: -487.906977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.906977 (E_RNA) where: Base-Base interactions energy: -310.370 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.875 local terms energy: -176.661050 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -33.890 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: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -501.386743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.386743 (E_RNA) where: Base-Base interactions energy: -318.970 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.852 local terms energy: -181.564216 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -29.748 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: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -284.883220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.883220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.883220 (E_RNA) where: Base-Base interactions energy: -147.789 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.811 local terms energy: -136.282996 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -14.433 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: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -310.521143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.521143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.521143 (E_RNA) where: Base-Base interactions energy: -179.492 where: short stacking energy: -89.624 Base-Backbone interact. energy: -2.442 local terms energy: -128.586850 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -7.306 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: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -191.564847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.564847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.564847 (E_RNA) where: Base-Base interactions energy: -65.429 where: short stacking energy: -42.091 Base-Backbone interact. energy: 1.132 local terms energy: -127.267836 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -24.913 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 47079948 moves confirmed later: 53855084 all moves confirmed: 100935032 percent of confirmed moves: 12.616879 current total energy: -753.973662 recalc. total energy: -753.973662 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31563396 moves confirmed later: 33718131 all moves confirmed: 65281527 percent of confirmed moves: 8.160191 current total energy: -699.567149 recalc. total energy: -699.567149 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 53353011 moves confirmed later: 62049021 all moves confirmed: 115402032 percent of confirmed moves: 14.425254 current total energy: -712.791947 recalc. total energy: -712.791947 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 58663567 moves confirmed later: 68883001 all moves confirmed: 127546568 percent of confirmed moves: 15.943321 current total energy: -607.447025 recalc. total energy: -607.447025 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 41715939 moves confirmed later: 46794681 all moves confirmed: 88510620 percent of confirmed moves: 11.063828 current total energy: -599.194533 recalc. total energy: -599.194533 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 75894711 moves confirmed later: 91359793 all moves confirmed: 167254504 percent of confirmed moves: 20.906813 current total energy: -429.720353 recalc. total energy: -429.720353 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 40367132 moves confirmed later: 45081100 all moves confirmed: 85448232 percent of confirmed moves: 10.681029 current total energy: -435.364494 recalc. total energy: -435.364494 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 44198695 moves confirmed later: 49772798 all moves confirmed: 93971493 percent of confirmed moves: 11.746437 current total energy: -171.105193 recalc. total energy: -171.105193 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 79660307 moves confirmed later: 96244596 all moves confirmed: 175904903 percent of confirmed moves: 21.988113 current total energy: -149.495582 recalc. total energy: -149.495582 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 57600477 moves confirmed later: 67492544 all moves confirmed: 125093021 percent of confirmed moves: 15.636628 current total energy: -154.351959 recalc. total energy: -154.351959 out arg RESULTS//1/IDI2-AS1_HuR-fbb4ef9b_01 Time of doing 8000000 iterations: 9999.122 seconds